Incommensurate atomic density waves in the high-pressure IVb phase of barium

Arakcheeva, A.; Bykov, M.; Bykova, E.; Dubrovinsky, L.; Pattison, P.; Dmitriev, V.; Chapuis, G.

doi:10.1107/S2052252517000264

research papers

IUCrJ

Volume 4| Part 2| March 2017| Pages 152-157

ISSN: 2052-2525

https://doi.org/10.1107/S2052252517000264

PHYSICS | FELS

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Incommensurate atomic density waves in the high-pressure IVb phase of barium

Alla Arakcheeva,^a,^b Maxim Bykov,^c Elena Bykova,^c Leonid Dubrovinsky,^c Phil Pattison,^d,^e Vladimir Dmitriev ^e and Gervais Chapuis ^d ^*

^aPhase Solutions Co Ltd, ch. des Mésanges 7, Lausanne 1012, Switzerland, ^bLaboratoire de Physique de la Matière Complexe, EPFL, Lausanne 1015, Switzerland, ^cInstitute of Experimental Geochemistry and Geophysics (BGI), University of Bayreuth, Bayreuth 95440, Germany, ^dLaboratoire de Cristallographie, IPSB, EPFL, Lausanne 1015, Switzerland, and ^eSwiss–Norwegian Beamlines, ESRF, avenue des Martyrs 71, Grenoble 38000, France
^*Correspondence e-mail: gervais.chapuis@epfl.ch

Edited by Y. Murakami, KEK, Japan (Received 18 November 2016; accepted 6 January 2017; online 21 January 2017)

The host–guest structures of elements at high pressure discovered a decade ago still leave many open questions due to the lack of precise models based on full exploitation of the diffraction data. This concerns in particular Ba IV, which is stable in the range 12–45 GPa. With the example of phase Ba IVb, which is characterized here for the first time, a systematic analysis is presented of possible host–guest structure models based on high-quality single-crystal diffraction data obtained with synchrotron radiation at six different pressures between 16.5 and 19.6 GPa. It is shown that a new incommensurately modulated (IM) structure model better fits the experimental data. Unlike the composite models which are commonly reported for the Ba IV phases, the IM model reveals a density wave and its pressure-dependent evolution. The crucial role played by the selected model in the interpretation of structure evolution under pressure is discussed. The findings give a new experimental basis for a better understanding of the nature of host–guest structures.

Keywords: high-pressure barium phases; incommensurately modulated structures; Ba IVb; atomic density waves; host–guest structures.

B-IncStrDB reference: 13062EqEcIW

1. Introduction

In the last decade, important developments in single-crystal high-pressure X-ray diffraction experiments (Merlini & Hanfland, 2013 ; Kantor et al., 2012 ; McMahon et al., 2013 ) led to the discovery of completely new characteristics in the phase diagrams of the elements. These developments have shown that a surprising degree of complexity exists in the structures of some elements and in their physical behaviour at high pressure (McMahon & Nelmes, 2006 ; Degtyareva, 2010 ; Fabbris et al., 2015 ). This provides a rich testing ground for fundamental physics, chemistry and material sciences.

Many recently reported crystal structures of elements at high pressure (McMahon & Nelmes, 2006; Degtyareva, 2010) are not only very complex but, in addition, often lose their three-dimensional periodicity (Loa et al., 2012 ; Nelmes et al., 1999 ; McMahon & Nelmes, 2004a ; McMahon et al., 2000 , 2006 , 2007 ; McMahon, Rekhi & Nelmes, 2001 ; Lundegaard et al., 2009 ; Degtyareva, McMahon & Nelmes, 2004a ; Schwarz et al., 2003 ). This means that any structural description using the classical approach can result in crude and inappropriate approximations (Loa et al., 2012; Nelmes et al., 2002 ; McMahon, Nelmes & Rekhi, 2001 ; Degtyareva, McMahon et al., 2004 ). The real challenge is to recover the correct symmetrical properties hidden behind the complexity of the diffraction patterns, in order to reveal their detailed and true atomic arrangement (McMahon et al., 2007; Schwarz et al., 2003; Perez-Mato et al., 2006 ).

Barium is an interesting and very typical case of structural complexity. It exhibits a pressure-dependent structure evolution from a body-centred cubic (b.c.c.) phase (Ba I at P < 5.5 GPa), followed by a hexagonally close-packed (h.c.p.) phase (Ba II at 5.5 < P < 12 GPa), followed by the very complex so-called host–guest (H-G) structure of Ba IV (Loa et al., 2012; Nelmes et al., 1999; McMahon & Nelmes, 2004a), which is an equilibrium phase stable between 12 and 45 GPa at room temperature (Loa et al., 2012; Nelmes et al., 1999; McMahon & Nelmes, 2004b ; Kenichi, 1994 ). The H-G structure has been described as an incommensurate composite model with two interpenetrating H and G substructures, similar to many other elements at high pressure (Nelmes et al., 1999; McMahon & Nelmes, 2004a; McMahon et al., 2000, 2006, 2007; McMahon, Rekhi & Nelmes, 2001; Lundegaard et al., 2009; Degtyareva, McMahon & Nelmes, 2004a; Schwarz et al., 2003). There is a clear differentiation between atoms forming the H framework and the G atoms forming chains located in parallel channels.

Unlike other elements, Ba IV exhibits extremely elaborate pressure-dependent transformations of the H-G structure. With increasing pressure, phases Ba IVa, Ba IVb and Ba IVc have been identified (Loa et al., 2012; Nelmes et al., 1999; McMahon & Nelmes, 2004a). Precise structural characterizations of these phases are missing or incomplete. The Ba IVa structure has been solved by considering separately the H and G partial structures using a three-dimensional model for each of them (Nelmes et al., 1999; McMahon & Nelmes, 2004a). For the most complex phase of Ba IVc, the authors proposed a three-dimensional periodic model including 768 atoms in a supercell approximation with 72 times the volume of the basic host unit cell including 99 independent Ba atoms (Loa et al., 2012). In principle, this implies the existence of an equal number of different electronic states, which simply looks unrealistic. Resolving the precise structures of these barium phases is therefore a key point in order to understand better the behaviour of metals under high pressure.

The degree of complexity of Ba IVc (Loa et al., 2012) is not comparable with the proposed H-G model of Ba IVa (Nelmes et al., 1999; McMahon & Nelmes, 2004a), with two small subcells and only two independent atoms. While the strategy of adopting a three-dimensional superstructure model to approximate the effects of modulation and the presence of satellite reflections is commonplace, the above example demonstrates that the structural complexity can quickly become unmanageable.

From previous studies of Ba high-pressure (HP) phases, it appears that no crystallographic data are available for Ba IVb and its structure is still unresolved. In order to shed light on the unknown HP phase Ba IVb, we collected a sequence of single-crystal diffraction intensities at room temperature using synchrotron radiation in the pressure range between 16.5 and 21.8 GPa, where Ba IVb is stable. For each pressure, all reflections were indexed in terms of a single incommensurately modulated structure, thus leading to a structure solution within the (3+1)-dimensional superspace symmetry approach. [In the following, the terminology described by Janssen et al. (2007 ) will be used.] With the example of Ba IVb, we show that a systematic analysis of the indexed reflections allows different models for the H-G structures. For the first time we consider the incommensurately modulated (IM) model along with the incommensurate composite, which is usually applied for H-G structures (Nelmes et al., 1999; McMahon & Nelmes, 2004a; McMahon et al., 2000, 2006, 2007; McMahon, Rekhi & Nelmes, 2001; Lundegaard et al., 2009; Degtyareva, McMahon & Nelmes, 2004a; Schwarz et al., 2003). Tests of the models clearly favour the IM one for Ba IVb. The IM structure of Ba IVb reveals a density wave in the channel atoms (G substructure) which is pressure-dependent. This wave is created by the shift of atomic positions in the crystal bulk, which evolve towards a uniform distribution at higher pressure. For comparison, this wave is absent in the similar structure of Rb IV (McMahon, Rekhi & Nelmes, 2001), which was solved as a composite with periodic H and G substructures. The IM model exhibits the unique property that it can generate a unified and consistent series of structural models of the same or other compounds at different pressures, and hence can provide a tool for structure prediction (Arakcheeva & Chapuis, 2008 ).

2. Experimental

2.1. Sample preparation

Small pieces of barium were cut from an ingot of high purity (99.99%; Sigma–Aldrich) and loaded into a BX90 type diamond anvil cell (DAC) equipped with Boehler–Almax diamonds (500 µm culettes) (Kantor et al., 2012). A rhenium gasket indented to about 40 µm with a hole 200 µm in diameter served as the pressure chamber. Neon was used as the pressure-transmitting medium. In order to avoid contamination of the sample, all manipulations during sample loading were performed under an inert argon atmosphere. A small ruby chip, used as a pressure standard, was enclosed with the sample in the DAC. The sample was pressurized to 15 GPa at room temperature and subsequently annealed at 200°C for 12 h. After slow cooling to room temperature, single crystals of phase Ba IVb were obtained.

2.2. X-ray diffraction

Diffraction intensities were collected at various pressures between 15 and 27 GPa at room temperature using a wavelength of 0.4151 Å on the ESRF beamline ID09A. The collected ω-scan technique was used, with Δω = 0.5° and an exposure time of 1 s. The general beamline setup is described by Merlini & Hanfland (2013). Data processing (peak intensity integration, background evaluation, lattice parameters, frame scaling and reciprocal-space reconstructions) was performed with the CrysAlis PRO software (Rigaku Oxford Diffraction, 2014 $[Rigaku Oxford Diffraction (2014). CrysAlis PRO software system, Version 1.171.37.35. Rigaku Oxford Diffraction, Oxford, England.]$ ). Reflections with I < 2σ(I) were excluded from further consideration. Reflections with I > 2σ(I) were averaged according to symmetry. Structural analysis and all calculations were performed using the JANA2006 software system (Petříček et al., 2014 ).

3. Results

In our experiments, two different diffraction ranges can be distinguished between 16.5 (1) and 21.8 (1) GPa. The phase described by Loa et al. (2012) as Ba IVc is observed above 20 GPa together with Ba IVb, which is a single phase below this pressure. Disparity with the pressure range of 18–21 GPa previously published for Ba IVc is almost certainly due to the neon gas pressure-transmitting medium used for the first time in the present Ba IV study.

Structure solutions of Ba IVb at 16.5 (1), 17.4 (1), 18.2 (1), 18.5 (1), 19.0 (1) and 19.6 (1) GPa are reported and discussed below.

3.1. Reciprocal space and superspace symmetry

The complete interpretation of the diffracted intensities is illustrated in Fig. 1 with the diffraction measurements obtained at 19.6 (1) GPa. The whole set of reflections was indexed as hklm with the wavevector H = ha*+ kb* + lc* + mq using lattice parameters a ≃ b ≃ 11.5 Å and c ≃ 4.6 Å and the incommensurately modulated vector q = βb* + γc* ≃ 0.1b* + 1.36c*. The strong hkl0 reflections are considered the main ones; all others hklm (m ≠ 0) are satellites. The index m = 1, 2 and 3 corresponds to three orders of satellites observed by diffraction (Fig. 1).

Figure 1
Reciprocal-space sections measured at 19.6 (1) GPa containing (a) 0klm and (b)–(g) hklm reflections. White, dark-blue, turquoise and orange circles indicate the main reflections and first-, second- and third-order satellites, respectively. The special characters in part (a) refer to the corresponding lines in the other panels. All reflections are indexed by the reciprocal-lattice vectors H = ha* + kb* + lc* + mq, with q = βb* + γc* [yellow arrows in part (a)]. In parts (c) and (d), the a*b* reciprocal lattice plane (white square) is defined by the strong main reflections hk30 and hk40. In parts (b), (e), (f) and (g), the satellites indicated by circles belong to independent reflections related to others by the (110) and (010) twinning planes (dashed white lines).

Despite the tetragonal character (Figs. 1c and 1d) of the main reflections, the refined lattice parameters point to a lower symmetry (Fig. 2a). For all six measurements, averaging of the reflection intensities shows unacceptable reliabilities of R_int ≃ 0.55 for each group of symmetry-equivalent reflections. An improved reliability with R_int = 0.04–0.14 was obtained in the monoclinic system with the unique axis a. The pseudo-tetragonal appearance of the reciprocal-space patterns (Fig. 1) can be understood as a consequence of twins linked by the (010), $[({\overline 1}10)]$ and (110) mirror planes inherited from the tetragonal Ba IVa modification stable at lower pressure (Nelmes et al., 1999; McMahon & Nelmes, 2004a).

Figure 2
Pressure dependence of the unit-cell parameters and components β and γ of the modulation vector q = βb* + γc*. (a) The a and b parameters are sensitive to pressure, while c is rather stable, c = 4.61 ± 0.02 Å. (b) The unit-cell volume ratio relative to the phase at ambient temperature and normal pressure. (c) The β component of the vector q changes from 0.06 ± 0.002 to 0.115 ± 0.010 between 17.4 (1) and 18.5 (1) GPa. (d) The γ component is stable, with a value equal to 1.36 ± 0.005.

Using the refined lattice parameters and components of the modulation vector q (Figs. 2a, 2c and 2d), the integration of experimental intensities was performed for the six diffraction data sets. For each pressure, about 18 000 reflections were used for the structure solution and refinement, of which 600–700 had I > 2σ(I).

The (3+1)-dimensional monoclinic superspace group P2₁/b(0βγ)00 was derived from the observed systematic extinctions.

3.2. Incommensurately modulated structure versus composite model

Indexing of the diffraction reflections and the derived monoclinic superspace group are consistent with two different structure models: incommensurately modulated (IM) and modulated composite (COMP). In both models, two independent atomic sites describe the framework atoms, Ba_fr (called `host', H, in COMP), and one site defines the channel atoms, Ba_ch, (called `guest', G, in COMP). The principal distinction between IM and COMP concerns the c lattice parameter, which is different for H (c_H ≃ 4.6 Å) and G (c_G ≃ 3.4 Å) in COMP, while it is unique (c ≃ 4.6 Å) in IM. All details of the differences between the IM and COMP models are given in the supporting information. We have tested and refined both models for Ba IVb (supporting information, Tables S2–S7). The validity of and preference for IM are confirmed by the low reliability indices R (Fig. S1), which were calculated for both COMP and IM for the six different pressures. For IM, R_main = 0.043–0.056 and R_all = 0.091–0.099 for the main and all reflections, respectively, while essentially higher R_main = 0.095–0.12 and R_all = 0.139–0.17 were obtained for COMP.

3.3. The density wave and its pressure-sensitive evolution

The IM model reveals an essential and specific feature of the Ba IVb phase, namely the presence of a density wave in the channels of the structure (Fig. 3). This wave arises from the nearest Ba_ch—Ba_ch distance variation in the channels (Fig. 4, and Section S3 in the supporting information). 70–85% of these distances are in the range 2.9–3.8 Å (Figs. 4a and 4b), forming dumb-bells and triplets along the channel (Figs. 4b and 4c). This results in dense and sparse arrangements of the Ba_ch atoms, forming a wave in the bc layers (Figs. 3b and 3c). This wave changes with pressure, increasing from 16.5 to 19.6 GPa towards the formation of a more uniform chessboard-like distribution of the dense and sparse regions in the bulk of the crystal (Figs. 3d and 3e). The pressure dependence of the unit-cell parameters (Figs. 2a and 2b), and especially of the β component of the modulation vector (Fig. 2c), confirms this pressure-sensitive structural evolution appearing between 17.4 (1) and 18.2 (1) GPa.

Figure 3
The incommensurately modulated structure Ba IVb. Both Ba_fr (grey) and Ba_ch (blue) atoms are subject to positional modulation. The structure is periodic along the a axis and aperiodic in the bc planes. (a) A portion of the structure given in the ab projection, illustrating the weak modulation of all the atoms in the a and b directions. (b) and (c) The bc projection of a layer of thickness $[1\over 2]$ a at (b) 19.6 (1) and (c) 16.5 (1) GPa. The projection shows that the main structure modulation concerns the displacements of Ba_ch atoms along the c axis, i.e. along the channels formed by Ba_fr atoms. The displacements induce variation in the Ba_ch—Ba_ch distances. The orange sticks link atoms distant by 2.90 to 3.8 Å, showing a wave of dense and sparse arrangements of Ba_ch atoms. (d) and (e) The alternating distribution of the layers shown along the a axis at (d) 19.6 and (e) 16.5 GPa. Ba_fr atoms have been omitted to highlight the chessboard-like distribution of dense and sparse regions.

Figure 4
Statistical analysis of the Ba_ch—Ba_ch distances in the channels. (a) and (b) t-Plots of the closest Ba_ch—Ba_ch distances and their statistical distribution at (a) 16.5 and (b) 19.6 GPa. Each solid line corresponds to a distance varying between 2.9 and about 7 Å. The domain intervals indicate one (dark grey) and two (light grey) interatomic contacts associated with the formation of dumb-bells and triplets, respectively, in the 2.9–3.8 Å range. (c) The pressure dependence of the dumb-bell and triplet content.

4. Discussion

A key point of our new results concerns the measurement, interpretation and indexing of hklm reflections with l ≠ 0 and m ≠ 0 (for instance, $[hk4{\overline 1}]$ in Fig. 1). Despite having much weaker intensity than the strong hkl0 main reflections, this group concerns up to 30–50% of the measured reflections in our experiments (Fig. S1 in the supporting information). The existence of these reflections was mentioned previously for Ba IV (McMahon et al., 2007), but without any further consideration. By ignoring them, it is thus possible to interpret the measurements in terms of two independent interpenetrating H and G substructures, which are both periodic with common lattice parameters a and b but with different c: c_H ≠ c_G, the aperiodicity originating from the c_H/c_G ratio. Such typical non-modulated H-G structures have been reported for many elements, such as Sr V (McMahon et al., 2007), Rb IV (McMahon, Rekhi & Nelmes, 2001), K III (McMahon et al., 2006), tI19 Na (Lundegaard et al., 2009), Sb II, As III and Bi III (Degtyareva, McMahon & Nelmes, 2004a), and also Ba IVa (Nelmes et al., 1999; McMahon & Nelmes, 2004a). The observation of the above-mentioned reflections clearly points to modulations in any H-G structure. By improving the X-ray diffraction experiment, these reflections have been included in the refinement, and the structure models of Bi III (McMahon et al., 2007) and Sb II (McMahon et al., 2007; Schwarz et al., 2003) were re-interpreted in terms of modulated composites (COMP) with variation in the interatomic distances in both H and G and also between them. No attempt to apply an IM model has been done before for any H-G structure. In the present study, we show that, with the example of Ba IVb, this attempt not only makes sense, but it favours the IM model.

Similar to the reports on Bi III (McMahon et al., 2007) and Sb II (McMahon et al., 2007; Schwarz et al., 2003), we consider the strong hkl0 reflections as the main ones. However, all other reflections, i. e. hklm (m ≠ 0), are interpreted as satellites in our model. The difference concerns the hk0m (m ≠ 0) reflections, which are considered as main reflections for the G substructure in COMP. The reported scheme of the reflection distribution in Ba IVa (Nelmes et al., 1999) is very similar to that found here for Ba IVb. This is a strong hint to test the Ba IVa–Ba IVb transformation within the framework of an identical IM model, applying variation of the incommensurability vector q = βb* + γc*. It would be challenging to test the IM model for the other host–guest structures of the elements at different pressures, for instance the incommensurate-to-incommensurate phase transition in antimony (Degtyareva, McMahon & Nelmes, 2004b ).

With improved diffraction measurements, the IM model gives the possibility of testing whether a similar or different density wave from Ba IVb is present in other H-G structures of the elements. Such a wave cannot be detected using a non-modulated composite model arising from an incomplete set of weak experimental reflections. The reason is that such a model a priori postulates the periodicity of the G atoms. However, atomic groupings, similar to the dumb-bells and triplets in Ba IVb, were found in the G chains of Bi III and Sb II using the weak hklm (l ≠ 0 and m ≠ 0) reflections for the COMP model (McMahon et al., 2007; Schwarz et al., 2003). It is not possible to predict which structure model, COMP or IM, is more relevant for the characterization of an H-G structure of an element at various pressures and temperatures. Only a complete structure refinement can show which model better fits the experimental diffraction intensities.

5. Conclusions

The interpretation of an intriguing high-pressure induced phenomenon is extremely sensitive to the structural model used. This is the so-called `one-dimensional chain melting', which has recently been reported for K (McBride et al., 2015 ) and Rb (McMahon & Nelmes, 2004a) H-G structures. The main experimental observation is a decrease and vanishing of intensity for hk0m reflections under certain pressure/temperature conditions (McBride et al., 2015; McMahon & Nelmes, 2004a). Assuming the composite structure models, this phenomenon is interpreted as the successive disappearance of interactions between H and G and even between G atoms, the so-called `melting' of G chains inside a crystal formed of H atoms (McBride et al., 2015; McMahon & Nelmes, 2004a). By assuming an IM structure model, this phenomenon can be interpreted as the disappearance of satellite reflections. The crystal structure becomes periodic if the intensity of the satellites is equal to zero. Unlike in the COMP models, this means that the structure recovers a new equilibrium, with periodic interactions in both H and G and between them. It thus appears that the conclusions are completely opposite to each other depending on the structure model. Hence, high-quality single-crystal data collection, accurate and detailed analysis of the diffraction data and reliable structure refinements are essential to improve our knowledge of the high-pressure H-G structures found for the elements.

Our results obtained for Ba IVb open some new perspectives for studying the complexity of the elements under high pressure.

Supporting information

B-IncStrDB reference: 13062EqEcIW

Crystal structure: contains datablocks global, I, II, III, IV, V, VI. DOI: https://doi.org/10.1107/S2052252517000264/yu5011sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S2052252517000264/yu5011Isup2.hkl

Structure factors: contains datablock II. DOI: https://doi.org/10.1107/S2052252517000264/yu5011IIsup3.hkl

Structure factors: contains datablock III. DOI: https://doi.org/10.1107/S2052252517000264/yu5011IIIsup4.hkl

Structure factors: contains datablock IV. DOI: https://doi.org/10.1107/S2052252517000264/yu5011IVsup5.hkl

Structure factors: contains datablock V. DOI: https://doi.org/10.1107/S2052252517000264/yu5011Vsup6.hkl

Structure factors: contains datablock VI. DOI: https://doi.org/10.1107/S2052252517000264/yu5011VIsup7.hkl

Additional information, figure and tables. DOI: https://doi.org/10.1107/S2052252517000264/yu5011sup8.pdf

Computing details top

For all compounds, data collection: CrysAlis PRO, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01); cell refinement: CrysAlis PRO, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01); data reduction: CrysAlis PRO, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01); program(s) used to solve structure: Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229 (5), 345-352; program(s) used to refine structure: Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229 (5), 345-352; molecular graphics: Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3.

(I) BaIVb at high pressure of 16.5 GPa top

Crystal data top

Ba	F(000) = 1120
M_r = 137.33	Pressure measurement is of 16.5 GPa
Monoclinic, P21/b(0βγ)00†	D_x = 5.831 Mg m⁻³
q = 0.061000b* + 1.361000c*	Synchrotron radiation, λ = 0.4151 Å
a = 11.608 Å	Cell parameters from 456 reflections
b = 11.634 Å	θ = 3.7–19.8°
c = 4.634 Å	µ = 5.85 mm⁻¹
β = 90°	T = 293 K
V = 625.81 Å³	Isometric
Z = 16	0.02 × 0.02 × 0.01 × 0.02 (radius) mm

† Symmetry operations: (1) x₁, x₂, x₃, x₄; (2) x₁+1/2, −x₂+1/2, −x₃, −x₄; (3) −x₁, −x₂, −x₃, −x₄; (4) −x₁+1/2, x₂+1/2, x₃, x₄.

Data collection top

MAR-CrysAlisPro-abstract goniometer: imported MAR images diffractometer	11275 independent reflections
Radiation source: synchrotron	399 reflections with I > 2.5σ(I)
Synchrotron monochromator	R_int = 0.094
π scans	θ_max = 20.2°, θ_min = 2.7°
Absorption correction: multi-scan CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	h = −13→17
T_min = 0.589, T_max = 1.000	k = −14→17
20460 measured reflections	l = −9→9

Refinement top

Refinement on F	0 constraints
R[F² > 2σ(F²)] = 0.091	Weighting scheme based on measured s.u.'s
wR(F²) = 0.064	(Δ/σ)_max = 0.042
S = 4.93	Δρ_max = 1.51 e Å⁻³
399 reflections	Δρ_min = −1.43 e Å⁻³
70 parameters	Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 910 (100)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ba1	−0.0011 (7)	0.1014 (2)	0.2506 (2)	0.0174 (12)*
Ba2	−0.0011 (7)	0.3986 (2)	0.2506 (2)	0.0174 (12)*
Ba3	0.6488 (2)	0.2532 (11)	0.2504 (2)	0.0191 (16)*
Ba4	0.1488 (2)	0.7532 (11)	0.2504 (2)	0.0191 (16)*
Ba1g	0.25	−0.0164 (11)	0.249 (3)	0.036 (2)*

Geometric parameters (Å, º) top

	Average	Minimum	Maximum
Ba1—Ba1ⁱ	3.32 (6)	3.06 (6)	3.46 (6)
Ba1—Ba1ⁱⁱ	3.31 (6)	3.12 (6)	3.67 (6)
Ba1—Ba2	3.46 (7)	3.05 (8)	3.86 (8)
Ba1—Ba3ⁱⁱⁱ	3.36 (6)	3.19 (7)	3.50 (7)
Ba1—Ba3^iv	3.36 (6)	3.04 (7)	3.68 (7)
Ba1—Ba4^v	3.35 (6)	3.23 (7)	3.47 (7)
Ba1—Ba4^vi	3.35 (6)	3.02 (7)	3.66 (7)
Ba1—Ba1g	3.32 (5)	3.03 (5)	3.66 (5)
Ba1—Ba1gⁱ	3.89 (5)	3.12 (6)	4.61 (6)
Ba1—Ba1gⁱⁱ	3.90 (5)	3.06 (6)	4.73 (6)
Ba2—Ba2^vii	3.32 (6)	3.09 (6)	3.48 (6)
Ba2—Ba2^viii	3.31 (6)	3.13 (6)	3.68 (6)
Ba2—Ba3ⁱⁱⁱ	3.40 (6)	3.10 (7)	3.74 (7)
Ba2—Ba3^iv	3.40 (6)	3.26 (7)	3.55 (7)
Ba2—Ba4^v	3.39 (6)	3.11 (7)	3.65 (7)
Ba2—Ba4^vi	3.38 (6)	3.24 (7)	3.54 (7)
Ba2—Ba1gⁱⁱⁱ	4.01 (6)	3.40 (6)	4.69 (6)
Ba2—Ba1g^iv	4.01 (5)	3.17 (6)	4.86 (6)
Ba2—Ba1g^ix	3.18 (5)	2.88 (5)	3.48 (5)
Ba3—Ba4^x	3.31 (6)	3.08 (6)	3.49 (6)
Ba3—Ba4^xi	3.30 (6)	3.12 (7)	3.59 (7)
Ba3—Ba4^xii	3.46 (7)	3.14 (8)	3.72 (8)
Ba3—Ba1g^xiii	4.08 (8)	3.49 (9)	5.02 (9)
Ba3—Ba1g^xiv	3.84 (8)	2.93 (9)	4.94 (9)
Ba3—Ba1g^xv	3.85 (8)	3.00 (9)	4.66 (9)
Ba4—Ba1g^xvi	3.02 (8)	2.93 (9)	3.15 (9)
Ba4—Ba1g^xvii	3.43 (8)	3.23 (9)	3.64 (9)
Ba1g—Ba1g^xviii	4.66 (9)	3.00 (9)	6.93 (9)
Ba1g—Ba1g^xix	4.63 (9)	3.00 (9)	6.93 (9)

Ba1ⁱ—Ba1—Ba1ⁱⁱ	88.8 (16)	85.4 (13)	91.8 (19)
Ba1ⁱ—Ba1—Ba2	135.2 (13)	133.3 (13)	136.6 (13)
Ba1ⁱ—Ba1—Ba3ⁱⁱⁱ	82.3 (12)	75.5 (13)	87.9 (12)
Ba1ⁱ—Ba1—Ba3^iv	146.8 (18)	135.7 (17)	158.0 (17)
Ba1ⁱ—Ba1—Ba4^v	82.8 (12)	79.4 (12)	88.7 (11)
Ba1ⁱ—Ba1—Ba4^vi	148.1 (18)	139.2 (17)	157.7 (16)
Ba1ⁱ—Ba1—Ba1g	72.4 (14)	52.7 (12)	89.1 (16)
Ba1ⁱ—Ba1—Ba1gⁱ	53.8 (11)	45.7 (10)	69.0 (15)
Ba1ⁱ—Ba1—Ba1gⁱⁱ	103.5 (15)	90.3 (17)	121.7 (16)
Ba1ⁱⁱ—Ba1—Ba2	135.4 (13)	134.0 (12)	137.4 (12)
Ba1ⁱⁱ—Ba1—Ba3ⁱⁱⁱ	147.1 (18)	138.4 (17)	157.6 (18)
Ba1ⁱⁱ—Ba1—Ba3^iv	82.5 (12)	76.5 (11)	87.2 (13)
Ba1ⁱⁱ—Ba1—Ba4^v	148.2 (18)	141.0 (16)	155.1 (17)
Ba1ⁱⁱ—Ba1—Ba4^vi	83.0 (12)	79.1 (12)	89.0 (11)
Ba1ⁱⁱ—Ba1—Ba1g	72.0 (14)	53.6 (12)	91.2 (16)
Ba1ⁱⁱ—Ba1—Ba1gⁱ	103.3 (15)	87.2 (15)	118.2 (14)
Ba1ⁱⁱ—Ba1—Ba1gⁱⁱ	54.0 (11)	45.3 (10)	68.9 (13)
Ba2—Ba1—Ba3ⁱⁱⁱ	59.8 (12)	56.1 (12)	65.6 (12)
Ba2—Ba1—Ba3^iv	59.8 (12)	54.5 (11)	67.1 (13)
Ba2—Ba1—Ba4^v	59.7 (12)	57.1 (12)	63.9 (12)
Ba2—Ba1—Ba4^vi	59.6 (12)	54.7 (11)	65.6 (13)
Ba2—Ba1—Ba1g	114.4 (16)	108.3 (14)	118.4 (15)
Ba2—Ba1—Ba1gⁱ	104.8 (14)	101.6 (13)	109.3 (14)
Ba2—Ba1—Ba1gⁱⁱ	105.0 (14)	97.4 (12)	112.1 (13)
Ba3ⁱⁱⁱ—Ba1—Ba3^iv	87.3 (15)	82.6 (13)	93.5 (17)
Ba3ⁱⁱⁱ—Ba1—Ba4^v	61.9 (14)	57.8 (14)	65.2 (14)
Ba3ⁱⁱⁱ—Ba1—Ba4^vi	119.3 (19)	113.8 (17)	126 (2)
Ba3ⁱⁱⁱ—Ba1—Ba1g	75.6 (15)	60.0 (15)	87.6 (16)
Ba3ⁱⁱⁱ—Ba1—Ba1gⁱ	96.6 (13)	83.8 (10)	116.6 (15)
Ba3ⁱⁱⁱ—Ba1—Ba1gⁱⁱ	157.1 (17)	146.1 (18)	167.4 (16)
Ba3^iv—Ba1—Ba4^v	119.2 (19)	113.9 (17)	126 (2)
Ba3^iv—Ba1—Ba4^vi	62.1 (14)	55.6 (14)	68.9 (16)
Ba3^iv—Ba1—Ba1g	75.3 (15)	58.1 (14)	94.9 (14)
Ba3^iv—Ba1—Ba1gⁱ	157.3 (17)	140.8 (16)	170.9 (16)
Ba3^iv—Ba1—Ba1gⁱⁱ	96.8 (13)	83.4 (10)	120.4 (18)
Ba4^v—Ba1—Ba4^vi	87.9 (15)	82.1 (13)	94.8 (15)
Ba4^v—Ba1—Ba1g	132.5 (16)	108.4 (15)	149.7 (16)
Ba4^v—Ba1—Ba1gⁱ	48.3 (13)	41.3 (12)	56.5 (15)
Ba4^v—Ba1—Ba1gⁱⁱ	98.5 (14)	87.3 (17)	108.1 (12)
Ba4^vi—Ba1—Ba1g	132.5 (16)	110.1 (14)	156.6 (15)
Ba4^vi—Ba1—Ba1gⁱ	98.3 (14)	81.4 (14)	111.5 (11)
Ba4^vi—Ba1—Ba1gⁱⁱ	48.6 (13)	41.6 (11)	60.0 (16)
Ba1g—Ba1—Ba1gⁱ	126.0 (17)	104.5 (14)	140.0 (16)
Ba1g—Ba1—Ba1gⁱⁱ	122.0 (16)	101.3 (11)	138.7 (17)
Ba1gⁱ—Ba1—Ba1gⁱⁱ	72.4 (12)	51.0 (13)	100.8 (10)
Ba1—Ba2—Ba2^vii	135.2 (14)	133.5 (15)	137.2 (14)
Ba1—Ba2—Ba2^viii	135.4 (14)	134.1 (15)	137.2 (13)
Ba1—Ba2—Ba3ⁱⁱⁱ	58.7 (12)	54.8 (11)	63.3 (12)
Ba1—Ba2—Ba3^iv	58.6 (12)	55.5 (11)	61.2 (11)
Ba1—Ba2—Ba4^v	58.6 (12)	53.2 (11)	63.4 (14)
Ba1—Ba2—Ba4^vi	58.4 (12)	53.1 (11)	61.6 (11)
Ba1—Ba2—Ba1gⁱⁱⁱ	110.3 (14)	104.1 (12)	119.4 (14)
Ba1—Ba2—Ba1g^iv	110.3 (14)	105.6 (12)	115.5 (17)
Ba1—Ba2—Ba1g^ix	108.1 (16)	102.9 (16)	115.0 (15)
Ba2^vii—Ba2—Ba2^viii	88.9 (16)	84.7 (13)	92.1 (18)
Ba2^vii—Ba2—Ba3ⁱⁱⁱ	83.4 (12)	78.4 (11)	86.6 (12)
Ba2^vii—Ba2—Ba3^iv	147.7 (18)	139.9 (15)	156.8 (17)
Ba2^vii—Ba2—Ba4^v	83.8 (12)	79.3 (11)	88.7 (11)
Ba2^vii—Ba2—Ba4^vi	149.0 (18)	139.5 (17)	156.5 (18)
Ba2^vii—Ba2—Ba1gⁱⁱⁱ	50.0 (10)	42.0 (10)	59.6 (13)
Ba2^vii—Ba2—Ba1g^iv	99.2 (15)	86.4 (17)	111.9 (15)
Ba2^vii—Ba2—Ba1g^ix	76.7 (15)	61.2 (13)	93.1 (18)
Ba2^viii—Ba2—Ba3ⁱⁱⁱ	147.6 (18)	140.0 (15)	157.1 (18)
Ba2^viii—Ba2—Ba3^iv	83.6 (12)	79.6 (11)	87.1 (12)
Ba2^viii—Ba2—Ba4^v	148.8 (18)	139.3 (16)	160.1 (18)
Ba2^viii—Ba2—Ba4^vi	84.1 (12)	77.9 (11)	91.5 (14)
Ba2^viii—Ba2—Ba1gⁱⁱⁱ	98.9 (15)	79.2 (15)	114.6 (14)
Ba2^viii—Ba2—Ba1g^iv	50.2 (11)	40.9 (9)	65.9 (13)
Ba2^viii—Ba2—Ba1g^ix	76.5 (15)	56.2 (12)	99.3 (17)
Ba3ⁱⁱⁱ—Ba2—Ba3^iv	86.2 (15)	79.8 (12)	91.5 (16)
Ba3ⁱⁱⁱ—Ba2—Ba4^v	61.2 (14)	54.6 (13)	68.4 (14)
Ba3ⁱⁱⁱ—Ba2—Ba4^vi	117.1 (18)	110.6 (14)	121.5 (19)
Ba3ⁱⁱⁱ—Ba2—Ba1gⁱⁱⁱ	99.6 (13)	87.6 (10)	121.4 (14)
Ba3ⁱⁱⁱ—Ba2—Ba1g^iv	160.7 (17)	147.4 (17)	168.2 (18)
Ba3ⁱⁱⁱ—Ba2—Ba1g^ix	71.5 (15)	53.0 (14)	86.9 (13)
Ba3^iv—Ba2—Ba4^v	117.0 (18)	110.2 (14)	121 (2)
Ba3^iv—Ba2—Ba4^vi	61.3 (14)	56.9 (14)	65.0 (14)
Ba3^iv—Ba2—Ba1gⁱⁱⁱ	160.1 (17)	146.3 (15)	167 (2)
Ba3^iv—Ba2—Ba1g^iv	99.8 (13)	87.5 (11)	122.5 (17)
Ba3^iv—Ba2—Ba1g^ix	71.6 (15)	51.5 (14)	89.7 (14)
Ba4^v—Ba2—Ba4^vi	86.5 (15)	82.5 (13)	91.2 (16)
Ba4^v—Ba2—Ba1gⁱⁱⁱ	54.5 (13)	48.7 (15)	65.3 (16)
Ba4^v—Ba2—Ba1g^iv	101.5 (14)	90.4 (15)	114.4 (11)
Ba4^v—Ba2—Ba1g^ix	129.5 (16)	105.5 (15)	145.6 (17)
Ba4^vi—Ba2—Ba1gⁱⁱⁱ	101.6 (14)	87.1 (14)	114.0 (12)
Ba4^vi—Ba2—Ba1g^iv	54.6 (13)	45.7 (11)	69.0 (15)
Ba4^vi—Ba2—Ba1g^ix	129.7 (16)	106.8 (14)	151.2 (17)
Ba1gⁱⁱⁱ—Ba2—Ba1g^iv	70.2 (12)	48.9 (13)	97.3 (10)
Ba1gⁱⁱⁱ—Ba2—Ba1g^ix	125.5 (16)	111.4 (15)	140.7 (16)
Ba1g^iv—Ba2—Ba1g^ix	123.4 (16)	98.6 (12)	142.6 (19)
Ba1^xx—Ba3—Ba1^xiii	87.3 (16)	79.0 (14)	94.5 (18)
Ba1^xx—Ba3—Ba2^xx	61.5 (14)	56.0 (15)	67.1 (14)
Ba1^xx—Ba3—Ba2^xiii	117.9 (16)	111.4 (15)	127.0 (18)
Ba1^xx—Ba3—Ba4^x	83.8 (14)	80.6 (13)	86.1 (14)
Ba1^xx—Ba3—Ba4^xi	150 (2)	143.3 (19)	161 (2)
Ba1^xx—Ba3—Ba4^xii	58.9 (12)	56.2 (10)	63.8 (13)
Ba1^xx—Ba3—Ba1g^xiii	99.1 (18)	81.7 (18)	109.4 (18)
Ba1^xx—Ba3—Ba1g^xiv	97.0 (14)	83.7 (10)	116.3 (17)
Ba1^xx—Ba3—Ba1g^xv	159.5 (19)	148 (3)	168.5 (19)
Ba1^xiii—Ba3—Ba2^xx	117.7 (16)	111.8 (16)	126.3 (17)
Ba1^xiii—Ba3—Ba2^xiii	61.5 (14)	55.6 (14)	65.7 (14)
Ba1^xiii—Ba3—Ba4^x	150 (2)	142 (2)	160 (2)
Ba1^xiii—Ba3—Ba4^xi	84.1 (14)	76.7 (15)	91.7 (15)
Ba1^xiii—Ba3—Ba4^xii	58.7 (12)	52.7 (12)	64.0 (12)
Ba1^xiii—Ba3—Ba1g^xiii	51.6 (11)	42.6 (9)	59.9 (14)
Ba1^xiii—Ba3—Ba1g^xiv	159.4 (19)	149 (2)	166.5 (19)
Ba1^xiii—Ba3—Ba1g^xv	96.9 (14)	81.0 (12)	118.9 (19)
Ba2^xx—Ba3—Ba2^xiii	86.1 (16)	77.1 (13)	95.0 (17)
Ba2^xx—Ba3—Ba4^x	82.6 (14)	78.2 (13)	87.1 (16)
Ba2^xx—Ba3—Ba4^xi	146 (2)	136.6 (19)	152 (2)
Ba2^xx—Ba3—Ba4^xii	59.2 (11)	55.3 (10)	63.1 (13)
Ba2^xx—Ba3—Ba1g^xiii	158.4 (19)	142 (2)	165.6 (18)
Ba2^xx—Ba3—Ba1g^xiv	51.5 (11)	43.3 (9)	62.2 (14)
Ba2^xx—Ba3—Ba1g^xv	100.8 (18)	91 (2)	113 (2)
Ba2^xiii—Ba3—Ba4^x	146 (2)	138.3 (19)	150 (2)
Ba2^xiii—Ba3—Ba4^xi	82.8 (14)	78.8 (15)	89.2 (15)
Ba2^xiii—Ba3—Ba4^xii	59.2 (12)	55.7 (11)	63.3 (12)
Ba2^xiii—Ba3—Ba1g^xiii	99.5 (14)	86.2 (13)	117.0 (17)
Ba2^xiii—Ba3—Ba1g^xiv	100.4 (18)	87.1 (18)	107 (2)
Ba2^xiii—Ba3—Ba1g^xv	51.5 (11)	43.7 (9)	64.5 (16)
Ba4^x—Ba3—Ba4^xi	89.1 (16)	85.6 (15)	92.6 (17)
Ba4^x—Ba3—Ba4^xii	135.3 (15)	131.6 (14)	138.8 (15)
Ba4^x—Ba3—Ba1g^xiii	101.7 (17)	90.3 (18)	116.4 (15)
Ba4^x—Ba3—Ba1g^xiv	49.2 (14)	37.6 (10)	62.8 (16)
Ba4^x—Ba3—Ba1g^xv	100.3 (17)	85.1 (18)	110.8 (16)
Ba4^xi—Ba3—Ba4^xii	135.4 (15)	131.8 (16)	138.0 (15)
Ba4^xi—Ba3—Ba1g^xiii	54.1 (14)	43.6 (12)	66.6 (16)
Ba4^xi—Ba3—Ba1g^xiv	100.0 (17)	86.3 (18)	111.3 (17)
Ba4^xi—Ba3—Ba1g^xv	48.9 (14)	42.5 (12)	59.9 (16)
Ba4^xii—Ba3—Ba1g^xiii	107.0 (16)	103.6 (15)	110 (2)
Ba4^xii—Ba3—Ba1g^xiv	108.2 (16)	103.3 (12)	113 (2)
Ba4^xii—Ba3—Ba1g^xv	108.1 (16)	104.5 (16)	113 (2)
Ba1g^xiii—Ba3—Ba1g^xiv	143.6 (14)	135.8 (18)	151.9 (11)
Ba1g^xiii—Ba3—Ba1g^xv	97.0 (14)	73.1 (11)	126.3 (17)
Ba1g^xiv—Ba3—Ba1g^xv	73.4 (16)	55.0 (18)	98.6 (15)
Ba1^v—Ba4—Ba1^vi	87.9 (16)	79.2 (13)	98.7 (17)
Ba1^v—Ba4—Ba2^v	61.7 (14)	57.4 (16)	66.4 (14)
Ba1^v—Ba4—Ba2^vi	118.6 (16)	112.0 (15)	124.2 (17)
Ba1^v—Ba4—Ba3^x	83.5 (14)	77.0 (13)	88.7 (17)
Ba1^v—Ba4—Ba3^xi	149 (2)	144 (2)	156 (2)
Ba1^v—Ba4—Ba3^xvii	59.2 (12)	56.2 (10)	62.9 (12)
Ba1^v—Ba4—Ba1g^xvi	75.6 (17)	56.7 (13)	93.5 (18)
Ba1^v—Ba4—Ba1g^xvii	130.5 (18)	113.3 (16)	148 (2)
Ba1^vi—Ba4—Ba2^v	118.5 (17)	112.9 (16)	122.8 (17)
Ba1^vi—Ba4—Ba2^vi	61.9 (14)	57.3 (16)	67.1 (14)
Ba1^vi—Ba4—Ba3^x	150 (2)	143 (2)	158 (2)
Ba1^vi—Ba4—Ba3^xi	83.7 (14)	79.3 (15)	88.4 (13)
Ba1^vi—Ba4—Ba3^xvii	59.1 (12)	55.7 (13)	62.2 (11)
Ba1^vi—Ba4—Ba1g^xvi	75.3 (17)	60.8 (13)	88.4 (16)
Ba1^vi—Ba4—Ba1g^xvii	130.5 (18)	111.6 (15)	153.7 (19)
Ba2^v—Ba4—Ba2^vi	86.5 (16)	81.1 (15)	94.0 (18)
Ba2^v—Ba4—Ba3^x	82.3 (14)	74.2 (12)	90.6 (16)
Ba2^v—Ba4—Ba3^xi	146 (2)	133.3 (19)	153 (2)
Ba2^v—Ba4—Ba3^xvii	59.5 (12)	54.8 (10)	65.3 (12)
Ba2^v—Ba4—Ba1g^xvi	132.8 (19)	109.3 (15)	158.3 (19)
Ba2^v—Ba4—Ba1g^xvii	72.1 (16)	59.2 (14)	85.5 (19)
Ba2^vi—Ba4—Ba3^x	146 (2)	136 (2)	153 (2)
Ba2^vi—Ba4—Ba3^xi	82.4 (14)	79.1 (13)	84.8 (14)
Ba2^vi—Ba4—Ba3^xvii	59.6 (12)	55.6 (11)	62.1 (11)
Ba2^vi—Ba4—Ba1g^xvi	132.5 (19)	114.8 (16)	152 (2)
Ba2^vi—Ba4—Ba1g^xvii	72.0 (16)	54.4 (11)	87.8 (17)
Ba3^x—Ba4—Ba3^xi	89.1 (16)	85.6 (15)	92.6 (17)
Ba3^x—Ba4—Ba3^xvii	135.3 (15)	131.6 (14)	138.8 (15)
Ba3^x—Ba4—Ba1g^xvi	74.9 (17)	56.2 (15)	98.7 (17)
Ba3^x—Ba4—Ba1g^xvii	74.5 (17)	60.8 (15)	86.7 (17)
Ba3^xi—Ba4—Ba3^xvii	135.4 (15)	131.8 (16)	138.0 (15)
Ba3^xi—Ba4—Ba1g^xvi	74.9 (17)	57.8 (17)	92.5 (18)
Ba3^xi—Ba4—Ba1g^xvii	74.4 (17)	61.5 (17)	95.4 (18)
Ba3^xvii—Ba4—Ba1g^xvi	113 (2)	109.4 (17)	117 (2)
Ba3^xvii—Ba4—Ba1g^xvii	110.0 (19)	107.1 (17)	112.7 (19)
Ba1g^xvi—Ba4—Ba1g^xvii	129.1 (17)	119.4 (16)	138.4 (16)
Ba1—Ba1g—Ba1ⁱ	53.8 (11)	41.7 (10)	59.8 (11)
Ba1—Ba1g—Ba1ⁱⁱ	53.8 (11)	41.4 (11)	60.9 (10)
Ba1—Ba1g—Ba2^xx	117.8 (18)	97.2 (13)	133 (2)
Ba1—Ba1g—Ba2^xiii	119.1 (19)	93.4 (14)	136 (2)
Ba1—Ba1g—Ba2^xxi	156 (2)	130.1 (18)	179 (2)
Ba1—Ba1g—Ba3^iv	53.0 (13)	40.5 (11)	63.6 (14)
Ba1—Ba1g—Ba3^xiv	124.3 (17)	95.9 (14)	145.7 (18)
Ba1—Ba1g—Ba3^xv	123.9 (17)	97.2 (14)	141.8 (18)
Ba1—Ba1g—Ba4^xxii	88.2 (15)	78.1 (14)	95.7 (15)
Ba1—Ba1g—Ba4^xii	82.9 (17)	72.7 (16)	91.2 (19)
Ba1—Ba1g—Ba1g^xviii	89.6 (13)	68.1 (10)	111.5 (12)
Ba1—Ba1g—Ba1g^xix	90.3 (12)	66.0 (10)	111.4 (11)
Ba1ⁱ—Ba1g—Ba1ⁱⁱ	72.0 (8)	66.6 (8)	76.8 (8)
Ba1ⁱ—Ba1g—Ba2^xx	108.1 (16)	79.0 (10)	146.0 (19)
Ba1ⁱ—Ba1g—Ba2^xiii	163.8 (17)	144.8 (16)	179 (2)
Ba1ⁱ—Ba1g—Ba2^xxi	127 (2)	99.4 (14)	152 (2)
Ba1ⁱ—Ba1g—Ba3^iv	106.5 (12)	98.2 (13)	114.6 (12)
Ba1ⁱ—Ba1g—Ba3^xiv	71.6 (15)	54.7 (10)	93.9 (19)
Ba1ⁱ—Ba1g—Ba3^xv	111.7 (16)	105.9 (14)	119.9 (16)
Ba1ⁱ—Ba1g—Ba4^xxii	56.1 (13)	45.0 (11)	66.8 (15)
Ba1ⁱ—Ba1g—Ba4^xii	118.2 (17)	96.2 (14)	131.2 (19)
Ba1ⁱ—Ba1g—Ba1g^xviii	53.9 (9)	38.3 (6)	74.6 (11)
Ba1ⁱ—Ba1g—Ba1g^xix	125.9 (10)	106.9 (11)	142.1 (7)
Ba1ⁱⁱ—Ba1g—Ba2^xx	162.6 (17)	141.9 (16)	178.2 (15)
Ba1ⁱⁱ—Ba1g—Ba2^xiii	109.1 (16)	79.1 (11)	147 (2)
Ba1ⁱⁱ—Ba1g—Ba2^xxi	126 (2)	100.4 (14)	147 (2)
Ba1ⁱⁱ—Ba1g—Ba3^iv	68.6 (13)	50.8 (10)	87.9 (14)
Ba1ⁱⁱ—Ba1g—Ba3^xiv	111.7 (16)	102.4 (15)	117.9 (17)
Ba1ⁱⁱ—Ba1g—Ba3^xv	71.4 (15)	58.0 (11)	86.9 (18)
Ba1ⁱⁱ—Ba1g—Ba4^xxii	56.0 (13)	48.7 (13)	62.8 (13)
Ba1ⁱⁱ—Ba1g—Ba4^xii	118.6 (17)	90.2 (14)	133.8 (17)
Ba1ⁱⁱ—Ba1g—Ba1g^xviii	125.6 (10)	105.9 (12)	141.8 (6)
Ba1ⁱⁱ—Ba1g—Ba1g^xix	54.0 (9)	39.4 (6)	74.6 (13)
Ba2^xx—Ba1g—Ba2^xiii	69.8 (8)	63.7 (8)	78.0 (8)
Ba2^xx—Ba1g—Ba2^xxi	53.2 (11)	41.3 (10)	60.0 (10)
Ba2^xx—Ba1g—Ba3^iv	104.5 (15)	95.6 (15)	115.2 (16)
Ba2^xx—Ba1g—Ba3^xiv	70.7 (13)	55.8 (10)	88.7 (16)
Ba2^xx—Ba1g—Ba3^xv	109.7 (12)	103.4 (13)	115.9 (11)
Ba2^xx—Ba1g—Ba4^xxii	124.9 (18)	97.9 (15)	146.9 (19)
Ba2^xx—Ba1g—Ba4^xii	53.4 (12)	45.2 (11)	59.4 (11)
Ba2^xx—Ba1g—Ba1g^xviii	54.7 (9)	41.1 (6)	73.1 (11)
Ba2^xx—Ba1g—Ba1g^xix	125.0 (10)	104.2 (11)	138.3 (10)
Ba2^xiii—Ba1g—Ba2^xxi	53.1 (11)	39.5 (12)	61.2 (10)
Ba2^xiii—Ba1g—Ba3^iv	67.3 (14)	53.6 (10)	79.4 (16)
Ba2^xiii—Ba1g—Ba3^xiv	110.0 (12)	103.7 (13)	115.2 (12)
Ba2^xiii—Ba1g—Ba3^xv	70.9 (13)	53.2 (10)	87.6 (15)
Ba2^xiii—Ba1g—Ba4^xxii	125.3 (19)	97.3 (15)	142.1 (18)
Ba2^xiii—Ba1g—Ba4^xii	53.2 (12)	45.1 (11)	59.0 (12)
Ba2^xiii—Ba1g—Ba1g^xviii	124.5 (11)	107.1 (12)	136.9 (10)
Ba2^xiii—Ba1g—Ba1g^xix	55.4 (9)	40.1 (6)	72.3 (12)
Ba2^xxi—Ba1g—Ba3^iv	118.9 (17)	93.1 (15)	133.7 (18)
Ba2^xxi—Ba1g—Ba3^xiv	57.0 (13)	48.0 (11)	66.6 (13)
Ba2^xxi—Ba1g—Ba3^xv	56.8 (13)	45.9 (12)	67.3 (15)
Ba2^xxi—Ba1g—Ba4^xxii	91.3 (19)	84.5 (18)	102 (2)
Ba2^xxi—Ba1g—Ba4^xii	85.4 (15)	78.3 (14)	95.1 (15)
Ba2^xxi—Ba1g—Ba1g^xviii	89.9 (12)	66.0 (10)	116.3 (11)
Ba2^xxi—Ba1g—Ba1g^xix	89.7 (12)	65.3 (10)	114.3 (10)
Ba3^iv—Ba1g—Ba3^xiv	165.8 (18)	146.3 (17)	179.4 (16)
Ba3^iv—Ba1g—Ba3^xv	109.2 (17)	79.7 (11)	146 (2)
Ba3^iv—Ba1g—Ba4^xxii	122.9 (16)	99.6 (15)	140.7 (14)
Ba3^iv—Ba1g—Ba4^xii	51.3 (13)	39.9 (11)	56.0 (14)
Ba3^iv—Ba1g—Ba1g^xviii	124.0 (16)	108.0 (14)	135.3 (19)
Ba3^iv—Ba1g—Ba1g^xix	55.9 (12)	41.4 (8)	70.6 (15)
Ba3^xiv—Ba1g—Ba3^xv	73.1 (13)	67.1 (12)	78.4 (14)
Ba3^xiv—Ba1g—Ba4^xxii	55.9 (15)	43.7 (13)	64.3 (16)
Ba3^xiv—Ba1g—Ba4^xii	123.0 (16)	101.5 (13)	140.3 (14)
Ba3^xiv—Ba1g—Ba1g^xviii	53.6 (12)	38.3 (8)	75.7 (16)
Ba3^xiv—Ba1g—Ba1g^xix	126.4 (17)	109.5 (15)	142.9 (16)
Ba3^xv—Ba1g—Ba4^xxii	56.0 (15)	44.7 (13)	65.2 (16)
Ba3^xv—Ba1g—Ba4^xii	123.0 (15)	96.2 (14)	140.0 (13)
Ba3^xv—Ba1g—Ba1g^xviii	126.7 (17)	105.5 (16)	146.7 (17)
Ba3^xv—Ba1g—Ba1g^xix	53.3 (12)	37.9 (10)	75.8 (17)
Ba4^xxii—Ba1g—Ba4^xii	158 (2)	133.8 (19)	178.8 (16)
Ba4^xxii—Ba1g—Ba1g^xviii	90.1 (17)	64.5 (12)	118.7 (19)
Ba4^xxii—Ba1g—Ba1g^xix	89.9 (17)	67.5 (12)	116.8 (19)
Ba4^xii—Ba1g—Ba1g^xviii	89.8 (15)	71.9 (11)	108.4 (18)
Ba4^xii—Ba1g—Ba1g^xix	90.2 (15)	66.3 (11)	107.1 (18)
Ba1g^xviii—Ba1g—Ba1g^xix	174.9 (18)	169.2 (19)	179.9 (19)

Symmetry codes: (i) −x₁, −x₂, −x₃, −x₄; (ii) −x₁, −x₂, −x₃+1, −x₄; (iii) x₁−1/2, −x₂+1/2, −x₃, −x₄; (iv) x₁−1/2, −x₂+1/2, −x₃+1, −x₄; (v) −x₁+1, −x₂+1, −x₃, −x₄; (vi) −x₁+1, −x₂+1, −x₃+1, −x₄; (vii) −x₁, −x₂+1, −x₃, −x₄; (viii) −x₁, −x₂+1, −x₃+1, −x₄; (ix) −x₁+1/2, x₂+1/2, x₃, x₄; (x) −x₁+2, −x₂+1, −x₃, −x₄; (xi) −x₁+2, −x₂+1, −x₃+1, −x₄; (xii) −x₁+3/2, x₂−1/2, x₃, x₄; (xiii) x₁+1/2, −x₂+1/2, −x₃+1, −x₄; (xiv) −x₁+1, −x₂, −x₃, −x₄; (xv) −x₁+1, −x₂, −x₃+1, −x₄; (xvi) x₁+1, x₂+1, x₃, x₄; (xvii) −x₁+3/2, x₂+1/2, x₃, x₄; (xviii) x₁, x₂, x₃−1, x₄; (xix) x₁, x₂, x₃+1, x₄; (xx) x₁+1/2, −x₂+1/2, −x₃, −x₄; (xxi) −x₁+1/2, x₂−1/2, x₃, x₄; (xxii) x₁−1, x₂−1, x₃, x₄.

(II) BaIVb at high pressure of 17.4 GPa top

Crystal data top

Ba	F(000) = 1120
M_r = 137.33	Pressure measurement is of 17.4 GPa
Monoclinic, P21/b(0βγ)00†	D_x = 5.832 Mg m⁻³
q = 0.062000b* + 1.368000c*	Synchrotron radiation, λ = 0.4151 Å
a = 11.6146 Å	Cell parameters from 255 reflections
b = 11.6256 Å	θ = 3.7–19.8°
c = 4.6341 Å	µ = 5.85 mm⁻¹
β = 90°	T = 293 K
V = 625.73 Å³	Isometric
Z = 16	0.02 × 0.02 × 0.01 × 0.02 (radius) mm

† Symmetry operations: (1) x₁, x₂, x₃, x₄; (2) x₁+1/2, −x₂+1/2, −x₃, −x₄; (3) −x₁, −x₂, −x₃, −x₄; (4) −x₁+1/2, x₂+1/2, x₃, x₄.

Data collection top

MAR-CrysAlisPro-abstract goniometer: imported MAR images diffractometer	11262 independent reflections
Radiation source: synchrotron	557 reflections with I > 2.5σ(I)
Synchrotron monochromator	R_int = 0.052
π scans	θ_max = 23.2°, θ_min = 1.6°
Absorption correction: multi-scan CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	h = −13→16
T_min = 0.644, T_max = 1.000	k = −15→18
18897 measured reflections	l = −8→8

Refinement top

Refinement on F	0 constraints
R[F² > 2σ(F²)] = 0.099	Weighting scheme based on measured s.u.'s
wR(F²) = 0.080	(Δ/σ)_max = 0.025
S = 4.11	Δρ_max = 2.12 e Å⁻³
557 reflections	Δρ_min = −2.67 e Å⁻³
70 parameters	Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 7.9 (3)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ba1	0.0025 (8)	0.1014 (2)	0.2502 (2)	0.0115 (11)*
Ba2	0.0025 (8)	0.3986 (2)	0.2502 (2)	0.0115 (11)*
Ba3	0.6486 (2)	0.2530 (18)	0.2506 (2)	0.0142 (12)*
Ba4	0.1486 (2)	0.7530 (18)	0.2506 (2)	0.0142 (12)*
Ba1g	0.25	−0.0169 (11)	0.254 (5)	0.026 (2)*

Geometric parameters (Å, º) top

	Average	Minimum	Maximum
Ba1—Ba1ⁱ	3.32 (6)	3.09 (7)	3.52 (7)
Ba1—Ba1ⁱⁱ	3.31 (6)	2.98 (7)	3.61 (7)
Ba1—Ba2	3.46 (7)	3.04 (9)	3.93 (9)
Ba1—Ba3ⁱⁱⁱ	3.34 (7)	3.13 (7)	3.53 (7)
Ba1—Ba3^iv	3.35 (7)	3.03 (8)	3.71 (8)
Ba1—Ba4^v	3.37 (7)	3.29 (7)	3.56 (7)
Ba1—Ba4^vi	3.37 (7)	3.06 (8)	3.64 (8)
Ba1—Ba1g	3.27 (5)	3.08 (6)	3.53 (6)
Ba1—Ba1gⁱ	3.94 (5)	3.33 (7)	4.67 (7)
Ba1—Ba1gⁱⁱ	3.91 (5)	3.05 (6)	4.74 (6)
Ba2—Ba2^vii	3.32 (6)	3.06 (7)	3.50 (7)
Ba2—Ba2^viii	3.31 (6)	2.97 (7)	3.64 (7)
Ba2—Ba3ⁱⁱⁱ	3.38 (7)	3.10 (7)	3.71 (7)
Ba2—Ba3^iv	3.37 (7)	3.18 (7)	3.52 (7)
Ba2—Ba4^v	3.42 (7)	3.06 (7)	3.81 (7)
Ba2—Ba4^vi	3.40 (7)	3.25 (7)	3.54 (7)
Ba2—Ba1g^iv	4.02 (6)	3.14 (6)	4.87 (6)
Ba2—Ba1g^ix	3.13 (5)	2.80 (5)	3.37 (5)
Ba3—Ba4^x	3.31 (7)	3.16 (7)	3.48 (7)
Ba3—Ba4^xi	3.30 (7)	3.10 (7)	3.50 (7)
Ba3—Ba4^xii	3.45 (7)	3.16 (9)	3.75 (9)
Ba3—Ba1g^xiii	3.84 (8)	3.13 (9)	4.82 (9)
Ba3—Ba1g^xiv	3.82 (8)	2.97 (9)	4.64 (9)
Ba4—Ba1g^xv	3.01 (8)	2.86 (10)	3.10 (10)
Ba4—Ba1g^xvi	3.43 (9)	3.19 (10)	3.66 (10)
Ba1g—Ba1g^xvii	4.66 (9)	2.94 (9)	6.85 (9)
Ba1g—Ba1g^xviii	4.63 (9)	2.94 (9)	6.85 (9)

Ba1ⁱ—Ba1—Ba1ⁱⁱ	89.1 (17)	82.2 (15)	98.5 (18)
Ba1ⁱ—Ba1—Ba2	135.1 (14)	128.6 (15)	138.6 (13)
Ba1ⁱ—Ba1—Ba3ⁱⁱⁱ	83.0 (13)	73.8 (13)	90.4 (14)
Ba1ⁱ—Ba1—Ba3^iv	148.6 (18)	135.9 (18)	159.2 (17)
Ba1ⁱ—Ba1—Ba4^v	82.0 (13)	74.8 (13)	88.9 (14)
Ba1ⁱ—Ba1—Ba4^vi	145.8 (18)	138.1 (17)	154.2 (15)
Ba1ⁱ—Ba1—Ba1g	73.9 (15)	57.7 (12)	92.5 (16)
Ba1ⁱ—Ba1—Ba1gⁱ	52.5 (11)	44.9 (11)	63.8 (14)
Ba1ⁱ—Ba1—Ba1gⁱⁱ	102.3 (16)	93.4 (17)	121.4 (15)
Ba1ⁱⁱ—Ba1—Ba2	135.2 (14)	132.3 (15)	139.4 (15)
Ba1ⁱⁱ—Ba1—Ba3ⁱⁱⁱ	149.0 (18)	139.6 (17)	158.8 (18)
Ba1ⁱⁱ—Ba1—Ba3^iv	83.0 (13)	76.3 (14)	86.1 (12)
Ba1ⁱⁱ—Ba1—Ba4^v	146.5 (18)	135.3 (16)	157.2 (17)
Ba1ⁱⁱ—Ba1—Ba4^vi	82.2 (13)	76.5 (13)	89.4 (14)
Ba1ⁱⁱ—Ba1—Ba1g	72.7 (15)	56.8 (13)	93.6 (17)
Ba1ⁱⁱ—Ba1—Ba1gⁱ	102.6 (16)	84.4 (15)	120.6 (15)
Ba1ⁱⁱ—Ba1—Ba1gⁱⁱ	53.1 (11)	43.7 (10)	67.9 (14)
Ba2—Ba1—Ba3ⁱⁱⁱ	59.5 (14)	55.4 (14)	62.9 (13)
Ba2—Ba1—Ba3^iv	59.6 (14)	53.1 (11)	65.3 (15)
Ba2—Ba1—Ba4^v	59.8 (13)	54.9 (14)	64.9 (14)
Ba2—Ba1—Ba4^vi	59.9 (14)	52.0 (12)	66.6 (15)
Ba2—Ba1—Ba1g	114.9 (16)	107.3 (14)	120.3 (16)
Ba2—Ba1—Ba1gⁱ	104.7 (15)	98.8 (13)	110.4 (16)
Ba2—Ba1—Ba1gⁱⁱ	104.8 (15)	97.8 (13)	112.5 (18)
Ba3ⁱⁱⁱ—Ba1—Ba3^iv	88.0 (16)	82.0 (14)	94.2 (17)
Ba3ⁱⁱⁱ—Ba1—Ba4^v	61.9 (16)	56.6 (16)	69.0 (16)
Ba3ⁱⁱⁱ—Ba1—Ba4^vi	119 (2)	109 (2)	129 (2)
Ba3ⁱⁱⁱ—Ba1—Ba1g	76.8 (16)	62.2 (15)	88.6 (17)
Ba3ⁱⁱⁱ—Ba1—Ba1gⁱ	96.0 (14)	81.7 (13)	112.6 (16)
Ba3ⁱⁱⁱ—Ba1—Ba1gⁱⁱ	156.9 (19)	145 (2)	166.3 (16)
Ba3^iv—Ba1—Ba4^v	119 (2)	109 (2)	129 (2)
Ba3^iv—Ba1—Ba4^vi	62.0 (16)	55.0 (15)	70.4 (17)
Ba3^iv—Ba1—Ba1g	75.9 (16)	61.2 (15)	97.3 (15)
Ba3^iv—Ba1—Ba1gⁱ	156.5 (18)	139.4 (16)	171.5 (18)
Ba3^iv—Ba1—Ba1gⁱⁱ	96.5 (14)	82.9 (13)	116.4 (19)
Ba4^v—Ba1—Ba4^vi	87.0 (16)	82.6 (16)	92.7 (16)
Ba4^v—Ba1—Ba1g	133.4 (17)	110.0 (15)	150.2 (17)
Ba4^v—Ba1—Ba1gⁱ	47.8 (15)	39.2 (12)	55.2 (15)
Ba4^v—Ba1—Ba1gⁱⁱ	97.6 (14)	88.1 (17)	105.9 (13)
Ba4^vi—Ba1—Ba1g	132.5 (17)	112.2 (16)	151.7 (16)
Ba4^vi—Ba1—Ba1gⁱ	97.5 (14)	81.3 (14)	108.5 (11)
Ba4^vi—Ba1—Ba1gⁱⁱ	48.1 (15)	40.6 (14)	59.4 (18)
Ba1g—Ba1—Ba1gⁱ	126.1 (18)	110.7 (16)	139.2 (16)
Ba1g—Ba1—Ba1gⁱⁱ	122.6 (17)	105.1 (13)	144 (2)
Ba1gⁱ—Ba1—Ba1gⁱⁱ	72.0 (13)	49.9 (13)	97.9 (10)
Ba1—Ba2—Ba2^vii	135.1 (15)	128.0 (16)	138.8 (14)
Ba1—Ba2—Ba2^viii	135.2 (15)	131.9 (17)	138.9 (16)
Ba1—Ba2—Ba3ⁱⁱⁱ	58.6 (13)	53.7 (12)	66.9 (15)
Ba1—Ba2—Ba3^iv	58.5 (13)	54.6 (12)	62.9 (15)
Ba1—Ba2—Ba4^v	58.9 (13)	53.0 (12)	65.4 (15)
Ba1—Ba2—Ba4^vi	58.7 (13)	53.0 (12)	62.7 (14)
Ba1—Ba2—Ba1g^iv	110.2 (14)	106.6 (13)	113.2 (14)
Ba1—Ba2—Ba1g^ix	108.3 (17)	100.2 (17)	116.5 (17)
Ba2^vii—Ba2—Ba2^viii	89.1 (17)	82.9 (16)	99.2 (18)
Ba2^vii—Ba2—Ba3ⁱⁱⁱ	83.9 (13)	75.4 (14)	88.7 (13)
Ba2^vii—Ba2—Ba3^iv	149.5 (18)	138.9 (16)	159.7 (18)
Ba2^vii—Ba2—Ba4^v	82.8 (13)	79.6 (13)	88.0 (14)
Ba2^vii—Ba2—Ba4^vi	146.9 (18)	138.1 (15)	158.3 (18)
Ba2^vii—Ba2—Ba1g^iv	98.0 (15)	86.4 (15)	114.0 (15)
Ba2^vii—Ba2—Ba1g^ix	78.5 (16)	66.0 (14)	95.0 (18)
Ba2^viii—Ba2—Ba3ⁱⁱⁱ	149.3 (18)	136.3 (16)	159.7 (18)
Ba2^viii—Ba2—Ba3^iv	84.0 (13)	77.6 (14)	89.2 (14)
Ba2^viii—Ba2—Ba4^v	146.7 (18)	136.9 (17)	160.1 (18)
Ba2^viii—Ba2—Ba4^vi	83.2 (13)	77.2 (13)	90.0 (13)
Ba2^viii—Ba2—Ba1g^iv	49.2 (11)	38.6 (9)	65.6 (14)
Ba2^viii—Ba2—Ba1g^ix	77.3 (16)	59.0 (13)	101.7 (18)
Ba3ⁱⁱⁱ—Ba2—Ba3^iv	86.9 (16)	80.5 (13)	92.5 (16)
Ba3ⁱⁱⁱ—Ba2—Ba4^v	61.2 (15)	53.3 (15)	68.9 (16)
Ba3ⁱⁱⁱ—Ba2—Ba4^vi	117 (2)	109.0 (17)	127 (2)
Ba3ⁱⁱⁱ—Ba2—Ba1g^iv	160.2 (17)	147.0 (19)	169.0 (15)
Ba3ⁱⁱⁱ—Ba2—Ba1g^ix	72.4 (16)	56.6 (15)	87.3 (14)
Ba3^iv—Ba2—Ba4^v	117 (2)	108.9 (19)	127 (2)
Ba3^iv—Ba2—Ba4^vi	61.3 (15)	55.0 (15)	66.9 (16)
Ba3^iv—Ba2—Ba1g^iv	99.6 (14)	87.8 (13)	117.5 (19)
Ba3^iv—Ba2—Ba1g^ix	71.9 (16)	52.7 (15)	91.2 (15)
Ba4^v—Ba2—Ba4^vi	85.9 (15)	81.5 (13)	91.6 (17)
Ba4^v—Ba2—Ba1g^iv	100.4 (14)	93.9 (17)	112.2 (12)
Ba4^v—Ba2—Ba1g^ix	130.5 (18)	105.4 (16)	144.3 (18)
Ba4^vi—Ba2—Ba1g^iv	54.2 (15)	47.8 (13)	68.1 (17)
Ba4^vi—Ba2—Ba1g^ix	129.8 (18)	109.2 (16)	149.1 (17)
Ba1g^iv—Ba2—Ba1g^ix	123.8 (18)	103.7 (14)	147 (2)
Ba1^xix—Ba3—Ba1^xx	88.0 (18)	80.4 (16)	94.4 (19)
Ba1^xix—Ba3—Ba2^xix	61.9 (15)	54.6 (15)	70.1 (16)
Ba1^xix—Ba3—Ba2^xx	119.2 (18)	110.5 (18)	127.5 (19)
Ba1^xix—Ba3—Ba4^x	83.4 (15)	79.8 (16)	86.6 (14)
Ba1^xix—Ba3—Ba4^xi	149 (3)	143 (3)	158 (3)
Ba1^xix—Ba3—Ba4^xii	59.5 (13)	55.3 (12)	63.0 (13)
Ba1^xix—Ba3—Ba1g^xiii	96.4 (15)	83.0 (12)	113.4 (19)
Ba1^xix—Ba3—Ba1g^xiv	160 (2)	152 (3)	167.5 (17)
Ba1^xx—Ba3—Ba2^xix	118.9 (18)	110.3 (17)	127.3 (19)
Ba1^xx—Ba3—Ba2^xx	62.0 (15)	53.2 (14)	67.9 (15)
Ba1^xx—Ba3—Ba4^x	149 (3)	141 (3)	160 (2)
Ba1^xx—Ba3—Ba4^xi	83.5 (15)	78.3 (14)	89.6 (16)
Ba1^xx—Ba3—Ba4^xii	59.4 (13)	53.0 (13)	64.7 (12)
Ba1^xx—Ba3—Ba1g^xiii	160 (2)	151 (2)	170.5 (19)
Ba1^xx—Ba3—Ba1g^xiv	96.8 (15)	80.4 (14)	118 (2)
Ba2^xix—Ba3—Ba2^xx	86.8 (17)	80.1 (16)	92.1 (19)
Ba2^xix—Ba3—Ba4^x	82.1 (15)	78.6 (13)	84.7 (14)
Ba2^xix—Ba3—Ba4^xi	146 (3)	141 (2)	156 (3)
Ba2^xix—Ba3—Ba4^xii	59.8 (13)	54.4 (10)	63.6 (14)
Ba2^xix—Ba3—Ba1g^xiii	50.8 (11)	41.1 (8)	57.5 (15)
Ba2^xix—Ba3—Ba1g^xiv	101 (2)	95.3 (17)	111 (2)
Ba2^xx—Ba3—Ba4^x	146 (3)	138 (3)	154 (3)
Ba2^xx—Ba3—Ba4^xi	82.4 (15)	78.4 (15)	87.5 (16)
Ba2^xx—Ba3—Ba4^xii	59.8 (13)	55.2 (11)	64.5 (14)
Ba2^xx—Ba3—Ba1g^xiii	101 (2)	86 (2)	106 (2)
Ba2^xx—Ba3—Ba1g^xiv	50.9 (12)	42.0 (9)	62.2 (16)
Ba4^x—Ba3—Ba4^xi	89.1 (17)	86.7 (16)	91.3 (19)
Ba4^x—Ba3—Ba4^xii	135.3 (16)	133.7 (16)	137.5 (17)
Ba4^x—Ba3—Ba1g^xiii	48.9 (15)	39.3 (13)	56.4 (17)
Ba4^x—Ba3—Ba1g^xiv	100.2 (19)	89.9 (19)	110.1 (19)
Ba4^xi—Ba3—Ba4^xii	135.5 (16)	134.2 (17)	136.1 (15)
Ba4^xi—Ba3—Ba1g^xiii	100.4 (19)	86 (2)	110.2 (19)
Ba4^xi—Ba3—Ba1g^xiv	49.1 (15)	41.9 (13)	58.4 (18)
Ba4^xii—Ba3—Ba1g^xiii	108.2 (18)	104.0 (13)	114 (2)
Ba4^xii—Ba3—Ba1g^xiv	108.3 (18)	104.5 (15)	112 (2)
Ba1g^xiii—Ba3—Ba1g^xiv	73.7 (17)	54.2 (18)	97.0 (16)
Ba1^v—Ba4—Ba1^vi	87.0 (17)	82.3 (16)	93.3 (19)
Ba1^v—Ba4—Ba2^v	61.3 (15)	55.4 (15)	71.1 (15)
Ba1^v—Ba4—Ba2^vi	117.5 (18)	110.1 (15)	126.6 (19)
Ba1^v—Ba4—Ba3^x	84.1 (15)	77.4 (15)	88.5 (18)
Ba1^v—Ba4—Ba3^xi	150 (3)	143 (2)	157 (3)
Ba1^v—Ba4—Ba3^xvi	58.7 (13)	54.0 (11)	63.1 (14)
Ba1^v—Ba4—Ba1g^xv	76.2 (18)	62.3 (15)	93 (2)
Ba1^v—Ba4—Ba1g^xvi	131 (2)	112.8 (16)	153 (2)
Ba1^vi—Ba4—Ba2^v	117.2 (18)	110.2 (16)	126.1 (19)
Ba1^vi—Ba4—Ba2^vi	61.5 (15)	53.4 (15)	69.8 (15)
Ba1^vi—Ba4—Ba3^x	150 (3)	140 (3)	158 (2)
Ba1^vi—Ba4—Ba3^xi	84.3 (15)	81.3 (15)	86.2 (16)
Ba1^vi—Ba4—Ba3^xvi	58.6 (13)	55.0 (12)	62.8 (12)
Ba1^vi—Ba4—Ba1g^xv	75.3 (18)	58.6 (16)	94 (2)
Ba1^vi—Ba4—Ba1g^xvi	130 (2)	113.9 (18)	153 (2)
Ba2^v—Ba4—Ba2^vi	85.9 (17)	81.6 (15)	93.1 (18)
Ba2^v—Ba4—Ba3^x	82.8 (15)	77.1 (14)	88.1 (16)
Ba2^v—Ba4—Ba3^xi	147 (3)	138 (2)	155 (3)
Ba2^v—Ba4—Ba3^xvi	59.0 (13)	53.5 (11)	65.2 (14)
Ba2^v—Ba4—Ba1g^xv	133 (2)	110.9 (16)	159 (2)
Ba2^v—Ba4—Ba1g^xvi	72.8 (17)	61.2 (15)	82.4 (18)
Ba2^vi—Ba4—Ba3^x	146 (3)	135 (3)	154 (3)
Ba2^vi—Ba4—Ba3^xi	83.1 (15)	80.2 (16)	87.1 (14)
Ba2^vi—Ba4—Ba3^xvi	59.0 (13)	56.1 (11)	63.9 (14)
Ba2^vi—Ba4—Ba1g^xv	132 (2)	114.9 (18)	155 (2)
Ba2^vi—Ba4—Ba1g^xvi	72.1 (17)	53.4 (14)	87.5 (19)
Ba3^x—Ba4—Ba3^xi	89.1 (17)	86.7 (16)	91.3 (19)
Ba3^x—Ba4—Ba3^xvi	135.3 (16)	133.7 (16)	137.5 (17)
Ba3^x—Ba4—Ba1g^xv	75.1 (19)	57.4 (18)	95 (2)
Ba3^x—Ba4—Ba1g^xvi	74.8 (18)	60.6 (16)	83.7 (18)
Ba3^xi—Ba4—Ba3^xvi	135.5 (16)	134.2 (17)	136.1 (16)
Ba3^xi—Ba4—Ba1g^xv	74.3 (19)	54.9 (17)	89 (2)
Ba3^xi—Ba4—Ba1g^xvi	74.2 (18)	61.5 (16)	91.3 (18)
Ba3^xvi—Ba4—Ba1g^xv	113 (2)	110 (2)	116 (2)
Ba3^xvi—Ba4—Ba1g^xvi	110 (2)	108.0 (17)	112.9 (19)
Ba1g^xv—Ba4—Ba1g^xvi	129.6 (18)	116.4 (18)	142 (2)
Ba1—Ba1g—Ba1ⁱ	53.6 (11)	41.4 (11)	60.4 (11)
Ba1—Ba1g—Ba1ⁱⁱ	54.1 (11)	40.7 (11)	60.4 (11)
Ba1—Ba1g—Ba2^xx	120 (2)	97.9 (15)	140 (2)
Ba1—Ba1g—Ba2^xxi	157 (2)	133 (2)	179 (2)
Ba1—Ba1g—Ba3^xiii	124.3 (18)	99.6 (15)	144.5 (19)
Ba1—Ba1g—Ba3^xiv	125.2 (18)	99.1 (15)	143 (2)
Ba1—Ba1g—Ba4^xxii	88.8 (16)	77.7 (16)	97.2 (16)
Ba1—Ba1g—Ba4^xii	82.7 (19)	77.7 (17)	88.7 (19)
Ba1—Ba1g—Ba1g^xvii	89.2 (13)	70.2 (11)	111.6 (13)
Ba1—Ba1g—Ba1g^xviii	90.7 (13)	67.1 (11)	109.4 (12)
Ba1ⁱ—Ba1g—Ba1ⁱⁱ	71.7 (8)	64.8 (9)	77.0 (8)
Ba1ⁱ—Ba1g—Ba2^xx	164.7 (18)	147.1 (16)	179 (2)
Ba1ⁱ—Ba1g—Ba2^xxi	127 (2)	102.8 (15)	152 (2)
Ba1ⁱ—Ba1g—Ba3^xiii	71.7 (15)	58.0 (11)	92.9 (19)
Ba1ⁱ—Ba1g—Ba3^xiv	112.2 (17)	105.8 (16)	118.7 (19)
Ba1ⁱ—Ba1g—Ba4^xxii	56.0 (14)	46.6 (12)	62.6 (14)
Ba1ⁱ—Ba1g—Ba4^xii	118.1 (18)	95.6 (14)	132 (2)
Ba1ⁱ—Ba1g—Ba1g^xvii	53.9 (9)	38.6 (6)	73.1 (12)
Ba1ⁱ—Ba1g—Ba1g^xviii	126.0 (10)	107.9 (11)	141.7 (7)
Ba1ⁱⁱ—Ba1g—Ba2^xx	109.9 (17)	84.7 (12)	142 (2)
Ba1ⁱⁱ—Ba1g—Ba2^xxi	128 (2)	104.5 (16)	153 (2)
Ba1ⁱⁱ—Ba1g—Ba3^xiii	112.4 (17)	106.6 (17)	120.3 (18)
Ba1ⁱⁱ—Ba1g—Ba3^xiv	72.3 (16)	60.4 (11)	90 (2)
Ba1ⁱⁱ—Ba1g—Ba4^xxii	56.5 (14)	45.3 (12)	64.8 (15)
Ba1ⁱⁱ—Ba1g—Ba4^xii	119.0 (18)	95.3 (15)	135.2 (18)
Ba1ⁱⁱ—Ba1g—Ba1g^xvii	125.2 (10)	108.6 (13)	138.9 (7)
Ba1ⁱⁱ—Ba1g—Ba1g^xviii	54.4 (10)	42.4 (7)	71.8 (13)
Ba2^xx—Ba1g—Ba2^xxi	53.3 (12)	38.6 (12)	60.8 (12)
Ba2^xx—Ba1g—Ba3^xiii	110.0 (13)	103.6 (13)	115.0 (13)
Ba2^xx—Ba1g—Ba3^xiv	71.1 (14)	54.1 (11)	82.3 (16)
Ba2^xx—Ba1g—Ba4^xxii	126.2 (19)	101.6 (16)	144 (2)
Ba2^xx—Ba1g—Ba4^xii	53.5 (13)	44.6 (11)	58.8 (14)
Ba2^xx—Ba1g—Ba1g^xvii	124.2 (11)	109.4 (12)	135.7 (10)
Ba2^xx—Ba1g—Ba1g^xviii	55.8 (10)	42.4 (7)	70.1 (13)
Ba2^xxi—Ba1g—Ba3^xiii	56.8 (14)	48.0 (13)	67.2 (15)
Ba2^xxi—Ba1g—Ba3^xiv	57.0 (15)	46.6 (13)	65.6 (16)
Ba2^xxi—Ba1g—Ba4^xxii	91 (2)	85.4 (19)	97 (2)
Ba2^xxi—Ba1g—Ba4^xii	85.7 (16)	76.0 (16)	94.5 (16)
Ba2^xxi—Ba1g—Ba1g^xvii	89.4 (13)	68.3 (11)	113.7 (12)
Ba2^xxi—Ba1g—Ba1g^xviii	90.3 (13)	67.2 (11)	112.0 (12)
Ba3^xiii—Ba1g—Ba3^xiv	73.5 (14)	69.7 (13)	76.7 (14)
Ba3^xiii—Ba1g—Ba4^xxii	56.1 (16)	46.0 (14)	66.4 (18)
Ba3^xiii—Ba1g—Ba4^xii	122.6 (17)	100.7 (15)	136.9 (15)
Ba3^xiii—Ba1g—Ba1g^xvii	53.0 (13)	39.7 (10)	71.5 (17)
Ba3^xiii—Ba1g—Ba1g^xviii	127.0 (18)	112.0 (16)	142.0 (19)
Ba3^xiv—Ba1g—Ba4^xxii	56.5 (16)	48.8 (14)	68.4 (18)
Ba3^xiv—Ba1g—Ba4^xii	123.6 (16)	96.7 (15)	137.8 (14)
Ba3^xiv—Ba1g—Ba1g^xvii	126.4 (18)	109.5 (18)	143.7 (18)
Ba3^xiv—Ba1g—Ba1g^xviii	53.6 (13)	39.6 (10)	71.6 (18)
Ba4^xxii—Ba1g—Ba4^xii	159 (2)	136 (2)	179.7 (18)
Ba4^xxii—Ba1g—Ba1g^xvii	89.5 (17)	65.4 (14)	115 (2)
Ba4^xxii—Ba1g—Ba1g^xviii	90.5 (17)	68.6 (14)	116 (2)
Ba4^xii—Ba1g—Ba1g^xvii	89.6 (16)	71.7 (11)	109.9 (19)
Ba4^xii—Ba1g—Ba1g^xviii	90.4 (16)	67.5 (11)	106.6 (18)
Ba1g^xvii—Ba1g—Ba1g^xviii	176.2 (18)	171 (2)	180.0 (5)

Symmetry codes: (i) −x₁, −x₂, −x₃, −x₄; (ii) −x₁, −x₂, −x₃+1, −x₄; (iii) x₁−1/2, −x₂+1/2, −x₃, −x₄; (iv) x₁−1/2, −x₂+1/2, −x₃+1, −x₄; (v) −x₁+1, −x₂+1, −x₃, −x₄; (vi) −x₁+1, −x₂+1, −x₃+1, −x₄; (vii) −x₁, −x₂+1, −x₃, −x₄; (viii) −x₁, −x₂+1, −x₃+1, −x₄; (ix) −x₁+1/2, x₂+1/2, x₃, x₄; (x) −x₁+2, −x₂+1, −x₃, −x₄; (xi) −x₁+2, −x₂+1, −x₃+1, −x₄; (xii) −x₁+3/2, x₂−1/2, x₃, x₄; (xiii) −x₁+1, −x₂, −x₃, −x₄; (xiv) −x₁+1, −x₂, −x₃+1, −x₄; (xv) x₁+1, x₂+1, x₃, x₄; (xvi) −x₁+3/2, x₂+1/2, x₃, x₄; (xvii) x₁, x₂, x₃−1, x₄; (xviii) x₁, x₂, x₃+1, x₄; (xix) x₁+1/2, −x₂+1/2, −x₃, −x₄; (xx) x₁+1/2, −x₂+1/2, −x₃+1, −x₄; (xxi) −x₁+1/2, x₂−1/2, x₃, x₄; (xxii) x₁−1, x₂−1, x₃, x₄.

(III) BaIVb at high pressure of 18.2 GPa top

Crystal data top

Ba	F(000) = 1120
M_r = 137.3	Pressure measurement is of 18.2 GPa
Monoclinic, P21/b(0βγ)00†	D_x = 5.890 Mg m⁻³
q = 0.092000b* + 1.366000c*	Synchrotron radiation, λ = 0.4151 Å
a = 11.5313 Å	Cell parameters from 314 reflections
b = 11.6527 Å	θ = 3.5–19.1°
c = 4.6109 Å	µ = 5.90 mm⁻¹
β = 90°	T = 293 K
V = 619.57 Å³	Isometric
Z = 16	0.02 × 0.02 × 0.01 × 0.02 (radius) mm

† Symmetry operations: (1) x₁, x₂, x₃, x₄; (2) x₁+1/2, −x₂+1/2, −x₃, −x₄; (3) −x₁, −x₂, −x₃, −x₄; (4) −x₁+1/2, x₂+1/2, x₃, x₄.

Data collection top

MAR-CrysAlisPro-abstract goniometer: imported MAR images diffractometer	11105 independent reflections
Radiation source: synchrotron	629 reflections with I > 2σ(I)
Synchrotron monochromator	R_int = 0.059
π scans	θ_max = 23.0°, θ_min = 1.6°
Absorption correction: multi-scan CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	h = −16→13
T_min = 0.577, T_max = 1.000	k = −18→15
18573 measured reflections	l = −8→8

Refinement top

Refinement on F	0 constraints
R[F² > 2σ(F²)] = 0.093	Weighting scheme based on measured s.u.'s
wR(F²) = 0.066	(Δ/σ)_max = 0.049
S = 1.04	Δρ_max = 1.66 e Å⁻³
629 reflections	Δρ_min = −1.49 e Å⁻³
70 parameters	Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 560 (70)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ba1	−0.0029 (13)	0.10109 (19)	0.2545 (14)	0.0173 (8)*
Ba2	−0.0029 (13)	0.39891 (19)	0.2545 (14)	0.0173 (8)*
Ba3	0.64874 (15)	0.2524 (16)	0.2503 (14)	0.0203 (8)*
Ba4	0.14874 (15)	0.7524 (16)	0.2503 (14)	0.0203 (8)*
Ba1g	0.2454 (11)	−0.0002 (11)	0.135 (3)	0.0125 (16)*

Geometric parameters (Å, º) top

	Average	Minimum	Maximum
Ba1—Ba1ⁱ	3.33 (4)	3.18 (5)	3.45 (5)
Ba1—Ba1ⁱⁱ	3.27 (4)	3.25 (5)	3.31 (5)
Ba1—Ba2	3.47 (5)	3.13 (6)	3.80 (6)
Ba1—Ba3ⁱⁱⁱ	3.38 (5)	3.14 (6)	3.58 (6)
Ba1—Ba3^iv	3.35 (5)	3.20 (6)	3.50 (6)
Ba1—Ba4^v	3.35 (5)	3.22 (6)	3.47 (6)
Ba1—Ba4^vi	3.32 (5)	3.19 (6)	3.48 (6)
Ba1—Ba1g	3.27 (8)	2.80 (9)	4.03 (9)
Ba1—Ba1gⁱ	3.61 (8)	2.87 (9)	4.65 (9)
Ba1—Ba1gⁱⁱ	4.21 (7)	3.19 (8)	5.41 (8)
Ba2—Ba2^vii	3.33 (4)	3.27 (5)	3.38 (5)
Ba2—Ba2^viii	3.27 (4)	3.22 (5)	3.33 (5)
Ba2—Ba3ⁱⁱⁱ	3.41 (5)	3.30 (6)	3.54 (6)
Ba2—Ba3^iv	3.38 (5)	3.28 (6)	3.52 (6)
Ba2—Ba4^v	3.38 (5)	3.17 (5)	3.57 (5)
Ba2—Ba4^vi	3.34 (5)	3.09 (6)	3.58 (6)
Ba2—Ba1gⁱⁱⁱ	3.71 (8)	3.06 (9)	4.62 (9)
Ba2—Ba1g^iv	4.28 (7)	3.04 (8)	5.56 (8)
Ba2—Ba1g^ix	3.37 (8)	3.01 (9)	3.95 (9)
Ba3—Ba4^x	3.29 (5)	3.23 (6)	3.38 (6)
Ba3—Ba4^xi	3.29 (5)	3.22 (6)	3.37 (6)
Ba3—Ba4^xii	3.43 (6)	3.32 (8)	3.53 (8)
Ba3—Ba1g^xiii	3.67 (7)	3.11 (9)	4.60 (9)
Ba3—Ba1g^xiv	4.26 (7)	3.18 (8)	5.59 (8)
Ba3—Ba1g^xv	3.73 (7)	2.83 (9)	4.80 (9)
Ba3—Ba1g^xvi	4.34 (7)	3.46 (8)	5.35 (8)
Ba4—Ba1g^xvii	3.27 (8)	2.59 (9)	3.89 (9)
Ba4—Ba1g^xviii	3.35 (8)	2.56 (9)	4.08 (9)
Ba1g—Ba1g^xix	4.64 (6)	2.80 (6)	7.16 (6)
Ba1g—Ba1g^xx	4.62 (6)	2.80 (6)	7.16 (6)

Ba1ⁱ—Ba1—Ba1ⁱⁱ	88.6 (11)	84.4 (12)	91.6 (12)
Ba1ⁱ—Ba1—Ba2	135.0 (11)	132.9 (12)	136.9 (13)
Ba1ⁱ—Ba1—Ba3ⁱⁱⁱ	82.0 (11)	78.7 (11)	85.3 (11)
Ba1ⁱ—Ba1—Ba3^iv	146 (2)	139 (2)	155 (2)
Ba1ⁱ—Ba1—Ba4^v	83.0 (11)	76.7 (12)	88.8 (12)
Ba1ⁱ—Ba1—Ba4^vi	149 (2)	143 (2)	156 (2)
Ba1ⁱ—Ba1—Ba1g	67.0 (16)	45.6 (14)	87.5 (17)
Ba1ⁱ—Ba1—Ba1gⁱ	56.2 (15)	44.0 (14)	78.7 (17)
Ba1ⁱ—Ba1—Ba1gⁱⁱ	105.8 (16)	88.6 (16)	119.1 (14)
Ba1ⁱⁱ—Ba1—Ba2	136.0 (11)	134.9 (11)	137.9 (11)
Ba1ⁱⁱ—Ba1—Ba3ⁱⁱⁱ	146 (2)	139.8 (19)	153 (2)
Ba1ⁱⁱ—Ba1—Ba3^iv	83.3 (11)	78.7 (11)	88.1 (11)
Ba1ⁱⁱ—Ba1—Ba4^v	149 (2)	140.1 (18)	157.6 (19)
Ba1ⁱⁱ—Ba1—Ba4^vi	84.4 (11)	77.2 (10)	92.3 (10)
Ba1ⁱⁱ—Ba1—Ba1g	80.1 (17)	59.4 (16)	95.6 (16)
Ba1ⁱⁱ—Ba1—Ba1gⁱ	96.4 (17)	82.5 (18)	106.7 (15)
Ba1ⁱⁱ—Ba1—Ba1gⁱⁱ	49.5 (14)	42.5 (12)	60.1 (15)
Ba2—Ba1—Ba3ⁱⁱⁱ	59.6 (11)	56.9 (11)	62.9 (12)
Ba2—Ba1—Ba3^iv	59.4 (11)	54.5 (10)	64.6 (11)
Ba2—Ba1—Ba4^v	59.4 (11)	55.3 (10)	63.6 (12)
Ba2—Ba1—Ba4^vi	59.1 (11)	53.3 (10)	65.4 (11)
Ba2—Ba1—Ba1g	111 (2)	103 (2)	119 (2)
Ba2—Ba1—Ba1gⁱ	108.9 (18)	104 (2)	112.4 (17)
Ba2—Ba1—Ba1gⁱⁱ	106.9 (16)	98.2 (12)	118 (2)
Ba3ⁱⁱⁱ—Ba1—Ba3^iv	86.7 (14)	81.5 (12)	92.0 (15)
Ba3ⁱⁱⁱ—Ba1—Ba4^v	61.4 (13)	57.0 (13)	66.0 (13)
Ba3ⁱⁱⁱ—Ba1—Ba4^vi	118.7 (14)	110.3 (13)	127.3 (15)
Ba3ⁱⁱⁱ—Ba1—Ba1g	67.4 (16)	52.0 (14)	86.1 (18)
Ba3ⁱⁱⁱ—Ba1—Ba1gⁱ	104.4 (13)	87.6 (11)	127.7 (15)
Ba3ⁱⁱⁱ—Ba1—Ba1gⁱⁱ	161.3 (17)	154.9 (12)	167 (2)
Ba3^iv—Ba1—Ba4^v	118.6 (14)	110.3 (14)	127.4 (16)
Ba3^iv—Ba1—Ba4^vi	61.9 (13)	57.8 (12)	65.8 (14)
Ba3^iv—Ba1—Ba1g	80.1 (17)	55.6 (15)	99 (2)
Ba3^iv—Ba1—Ba1gⁱ	156.6 (19)	132.5 (16)	172.7 (15)
Ba3^iv—Ba1—Ba1gⁱⁱ	93.2 (12)	76.6 (11)	117.2 (13)
Ba4^v—Ba1—Ba4^vi	87.7 (14)	82.9 (13)	92.9 (16)
Ba4^v—Ba1—Ba1g	122.1 (15)	98.5 (12)	142.9 (19)
Ba4^v—Ba1—Ba1gⁱ	55.5 (15)	43.4 (14)	72.2 (16)
Ba4^v—Ba1—Ba1gⁱⁱ	105.2 (17)	96.6 (19)	114.5 (17)
Ba4^vi—Ba1—Ba1g	139.9 (17)	112.5 (14)	165 (2)
Ba4^vi—Ba1—Ba1gⁱ	95.6 (18)	75.2 (16)	112.1 (19)
Ba4^vi—Ba1—Ba1gⁱⁱ	49.5 (13)	40.0 (13)	67.9 (15)
Ba1g—Ba1—Ba1gⁱ	122.1 (18)	101.2 (14)	141 (2)
Ba1g—Ba1—Ba1gⁱⁱ	127.6 (17)	113.6 (13)	140.8 (18)
Ba1gⁱ—Ba1—Ba1gⁱⁱ	70.7 (14)	45.2 (13)	97.2 (15)
Ba1—Ba2—Ba2^vii	135.0 (11)	134.1 (13)	136.3 (11)
Ba1—Ba2—Ba2^viii	136.0 (11)	134.5 (12)	137.4 (13)
Ba1—Ba2—Ba3ⁱⁱⁱ	58.8 (11)	52.5 (9)	65.3 (11)
Ba1—Ba2—Ba3^iv	58.5 (11)	54.0 (10)	63.1 (11)
Ba1—Ba2—Ba4^v	58.5 (11)	54.2 (10)	63.3 (11)
Ba1—Ba2—Ba4^vi	58.2 (11)	55.2 (11)	61.2 (11)
Ba1—Ba2—Ba1gⁱⁱⁱ	108.8 (18)	98.4 (16)	118 (2)
Ba1—Ba2—Ba1g^iv	106.1 (16)	99.0 (18)	112.1 (19)
Ba1—Ba2—Ba1g^ix	111 (2)	103.0 (19)	124 (2)
Ba2^vii—Ba2—Ba2^viii	88.6 (11)	86.6 (11)	90.8 (12)
Ba2^vii—Ba2—Ba3ⁱⁱⁱ	82.7 (11)	76.7 (11)	88.7 (10)
Ba2^vii—Ba2—Ba3^iv	147 (2)	137.9 (19)	156 (2)
Ba2^vii—Ba2—Ba4^v	83.8 (11)	79.3 (10)	88.2 (10)
Ba2^vii—Ba2—Ba4^vi	150 (2)	145.8 (19)	154 (2)
Ba2^vii—Ba2—Ba1gⁱⁱⁱ	57.0 (15)	47.0 (15)	74.6 (16)
Ba2^vii—Ba2—Ba1g^iv	105.8 (16)	92.9 (17)	115.9 (13)
Ba2^vii—Ba2—Ba1g^ix	67.7 (16)	50.2 (14)	86.4 (17)
Ba2^viii—Ba2—Ba3ⁱⁱⁱ	147 (2)	138.5 (19)	155 (2)
Ba2^viii—Ba2—Ba3^iv	84.0 (11)	79.3 (11)	88.8 (12)
Ba2^viii—Ba2—Ba4^v	150 (2)	143.5 (19)	156 (2)
Ba2^viii—Ba2—Ba4^vi	85.2 (11)	81.5 (12)	89.8 (11)
Ba2^viii—Ba2—Ba1gⁱⁱⁱ	96.3 (16)	78.1 (17)	117.3 (16)
Ba2^viii—Ba2—Ba1g^iv	50.6 (14)	41.8 (14)	67.4 (16)
Ba2^viii—Ba2—Ba1g^ix	80.4 (17)	53.8 (14)	100.3 (17)
Ba3ⁱⁱⁱ—Ba2—Ba3^iv	85.6 (14)	82.3 (13)	88.0 (16)
Ba3ⁱⁱⁱ—Ba2—Ba4^v	60.8 (13)	56.9 (13)	64.7 (13)
Ba3ⁱⁱⁱ—Ba2—Ba4^vi	117.0 (14)	108.1 (14)	126.1 (16)
Ba3ⁱⁱⁱ—Ba2—Ba1gⁱⁱⁱ	104.7 (13)	84.0 (13)	129.8 (15)
Ba3ⁱⁱⁱ—Ba2—Ba1g^iv	160.0 (17)	149 (2)	172.9 (14)
Ba3ⁱⁱⁱ—Ba2—Ba1g^ix	67.1 (16)	45.0 (13)	87.5 (16)
Ba3^iv—Ba2—Ba4^v	116.9 (14)	108.1 (13)	125.9 (15)
Ba3^iv—Ba2—Ba4^vi	61.4 (13)	56.6 (12)	65.5 (15)
Ba3^iv—Ba2—Ba1gⁱⁱⁱ	154.4 (18)	134.1 (16)	169.7 (19)
Ba3^iv—Ba2—Ba1g^iv	94.0 (12)	79.7 (11)	114.4 (14)
Ba3^iv—Ba2—Ba1g^ix	80.0 (17)	61.5 (15)	94.5 (17)
Ba4^v—Ba2—Ba4^vi	86.9 (14)	79.3 (12)	94.7 (15)
Ba4^v—Ba2—Ba1gⁱⁱⁱ	56.0 (14)	39.9 (13)	75.6 (16)
Ba4^v—Ba2—Ba1g^iv	103.9 (17)	91.2 (16)	117.5 (18)
Ba4^v—Ba2—Ba1g^ix	121.9 (15)	94.7 (12)	145.0 (16)
Ba4^vi—Ba2—Ba1gⁱⁱⁱ	95.3 (18)	77.1 (16)	109.4 (19)
Ba4^vi—Ba2—Ba1g^iv	49.8 (13)	45.4 (15)	58.9 (15)
Ba4^vi—Ba2—Ba1g^ix	138.5 (17)	115.9 (13)	158.9 (19)
Ba1gⁱⁱⁱ—Ba2—Ba1g^iv	69.4 (14)	44.4 (12)	102.5 (15)
Ba1gⁱⁱⁱ—Ba2—Ba1g^ix	123.4 (17)	105.0 (13)	144.6 (19)
Ba1g^iv—Ba2—Ba1g^ix	129.1 (16)	115.1 (13)	147.8 (19)
Ba1^xiii—Ba3—Ba1^xiv	86.7 (14)	80.7 (12)	92.5 (14)
Ba1^xiii—Ba3—Ba2^xiii	61.5 (11)	55.0 (11)	68.6 (11)
Ba1^xiii—Ba3—Ba2^xiv	117.5 (17)	111.6 (19)	124.1 (16)
Ba1^xiii—Ba3—Ba4^x	83.8 (13)	80.2 (11)	87.3 (13)
Ba1^xiii—Ba3—Ba4^xi	149.5 (18)	141.5 (16)	157.7 (17)
Ba1^xiii—Ba3—Ba4^xii	58.8 (11)	56.1 (11)	61.7 (12)
Ba1^xiii—Ba3—Ba1g^xiii	55.4 (15)	42.5 (14)	73.1 (15)
Ba1^xiii—Ba3—Ba1g^xiv	104.1 (15)	85.0 (15)	115.0 (14)
Ba1^xiii—Ba3—Ba1g^xv	105.7 (12)	89.5 (10)	130.7 (14)
Ba1^xiii—Ba3—Ba1g^xvi	160.1 (17)	150.5 (17)	167 (2)
Ba1^xiv—Ba3—Ba2^xiii	117.3 (17)	112.3 (18)	123.1 (16)
Ba1^xiv—Ba3—Ba2^xiv	62.0 (11)	55.2 (11)	69.0 (11)
Ba1^xiv—Ba3—Ba4^x	149.3 (18)	138.2 (19)	160 (2)
Ba1^xiv—Ba3—Ba4^xi	84.2 (13)	82.0 (13)	86.1 (13)
Ba1^xiv—Ba3—Ba4^xii	58.5 (12)	55.3 (11)	62.3 (13)
Ba1^xiv—Ba3—Ba1g^xiii	94.5 (16)	75.0 (15)	110.3 (17)
Ba1^xiv—Ba3—Ba1g^xiv	48.6 (14)	41.9 (13)	61.7 (16)
Ba1^xiv—Ba3—Ba1g^xv	154.0 (17)	137.8 (15)	167.9 (19)
Ba1^xiv—Ba3—Ba1g^xvi	93.6 (11)	79.4 (10)	118.4 (12)
Ba2^xiii—Ba3—Ba2^xiv	85.6 (13)	81.9 (12)	88.1 (13)
Ba2^xiii—Ba3—Ba4^x	82.6 (13)	78.6 (14)	86.0 (13)
Ba2^xiii—Ba3—Ba4^xi	146.8 (17)	134.9 (19)	159 (2)
Ba2^xiii—Ba3—Ba4^xii	59.1 (11)	55.6 (10)	62.9 (11)
Ba2^xiii—Ba3—Ba1g^xiii	104.8 (12)	83.5 (12)	126.8 (14)
Ba2^xiii—Ba3—Ba1g^xiv	160.5 (18)	145.3 (17)	173.5 (17)
Ba2^xiii—Ba3—Ba1g^xv	56.3 (15)	46.1 (13)	77.9 (17)
Ba2^xiii—Ba3—Ba1g^xvi	103.2 (15)	89.7 (15)	120.8 (16)
Ba2^xiv—Ba3—Ba4^x	146.6 (17)	135.6 (16)	157.4 (16)
Ba2^xiv—Ba3—Ba4^xi	83.3 (13)	76.7 (13)	90.1 (12)
Ba2^xiv—Ba3—Ba4^xii	58.8 (12)	54.4 (11)	63.1 (12)
Ba2^xiv—Ba3—Ba1g^xiii	154.6 (18)	130.7 (14)	167 (2)
Ba2^xiv—Ba3—Ba1g^xiv	93.4 (12)	80.1 (10)	111.7 (14)
Ba2^xiv—Ba3—Ba1g^xv	93.6 (16)	80.4 (17)	103.8 (15)
Ba2^xiv—Ba3—Ba1g^xvi	49.7 (14)	43.2 (13)	61.6 (15)
Ba4^x—Ba3—Ba4^xi	88.9 (15)	87.6 (15)	90.0 (15)
Ba4^x—Ba3—Ba4^xii	135.1 (11)	134.2 (12)	136.1 (12)
Ba4^x—Ba3—Ba1g^xiii	57.4 (15)	38.2 (13)	78.5 (17)
Ba4^x—Ba3—Ba1g^xiv	106.0 (16)	86.0 (17)	119.9 (16)
Ba4^x—Ba3—Ba1g^xv	54.9 (14)	39.8 (14)	74.9 (17)
Ba4^x—Ba3—Ba1g^xvi	103.6 (16)	89.9 (16)	119.5 (13)
Ba4^xi—Ba3—Ba4^xii	135.2 (11)	134.0 (10)	136.1 (11)
Ba4^xi—Ba3—Ba1g^xiii	97.2 (17)	74.1 (16)	111.6 (18)
Ba4^xi—Ba3—Ba1g^xiv	50.0 (13)	42.3 (12)	59.5 (15)
Ba4^xi—Ba3—Ba1g^xv	93.9 (17)	78.7 (18)	110.7 (15)
Ba4^xi—Ba3—Ba1g^xvi	48.1 (13)	36.7 (13)	67.3 (14)
Ba4^xii—Ba3—Ba1g^xiii	107.9 (18)	102.5 (16)	111.5 (18)
Ba4^xii—Ba3—Ba1g^xiv	105.7 (16)	100.1 (13)	114.0 (19)
Ba4^xii—Ba3—Ba1g^xv	109.6 (18)	102.8 (16)	116 (2)
Ba4^xii—Ba3—Ba1g^xvi	106.6 (15)	102.5 (13)	114.0 (17)
Ba1g^xiii—Ba3—Ba1g^xiv	70.2 (13)	42.1 (11)	96.7 (14)
Ba1g^xiii—Ba3—Ba1g^xv	107.7 (17)	81.3 (11)	134 (2)
Ba1g^xiii—Ba3—Ba1g^xvi	140.9 (18)	124.5 (15)	151.3 (15)
Ba1g^xiv—Ba3—Ba1g^xv	140.3 (19)	125.6 (19)	152.6 (14)
Ba1g^xiv—Ba3—Ba1g^xvi	88.6 (13)	64.3 (10)	123.5 (17)
Ba1g^xv—Ba3—Ba1g^xvi	68.1 (13)	45.1 (12)	97.9 (14)
Ba1^v—Ba4—Ba1^vi	87.7 (14)	83.1 (13)	91.9 (15)
Ba1^v—Ba4—Ba2^v	62.0 (11)	57.6 (11)	66.9 (11)
Ba1^v—Ba4—Ba2^vi	119.4 (17)	115.7 (18)	123.4 (13)
Ba1^v—Ba4—Ba3^x	82.9 (13)	76.1 (13)	90.1 (13)
Ba1^v—Ba4—Ba3^xi	148.9 (18)	139.2 (16)	158 (2)
Ba1^v—Ba4—Ba3^xviii	59.7 (12)	55.8 (9)	63.5 (10)
Ba1^v—Ba4—Ba1g^xvii	66.7 (16)	47.3 (14)	87.6 (17)
Ba1^v—Ba4—Ba1g^xviii	124.0 (14)	101.7 (11)	153.5 (16)
Ba1^vi—Ba4—Ba2^v	119.2 (17)	115.7 (13)	123 (2)
Ba1^vi—Ba4—Ba2^vi	62.7 (11)	57.1 (11)	68.6 (11)
Ba1^vi—Ba4—Ba3^x	148.8 (18)	137.5 (16)	160.0 (18)
Ba1^vi—Ba4—Ba3^xi	83.3 (13)	80.0 (12)	87.1 (11)
Ba1^vi—Ba4—Ba3^xviii	59.5 (12)	56.8 (11)	61.7 (11)
Ba1^vi—Ba4—Ba1g^xvii	79.9 (16)	57.9 (14)	96.8 (15)
Ba1^vi—Ba4—Ba1g^xviii	138.7 (16)	115.9 (13)	162.3 (18)
Ba2^v—Ba4—Ba2^vi	87.0 (14)	80.5 (12)	93.7 (14)
Ba2^v—Ba4—Ba3^x	81.8 (13)	80.2 (13)	83.7 (12)
Ba2^v—Ba4—Ba3^xi	146.2 (17)	136.8 (15)	155.5 (18)
Ba2^v—Ba4—Ba3^xviii	60.1 (12)	57.6 (11)	62.6 (11)
Ba2^v—Ba4—Ba1g^xvii	122.5 (14)	94.8 (12)	146.4 (18)
Ba2^v—Ba4—Ba1g^xviii	68.0 (16)	49.1 (14)	94.0 (17)
Ba2^vi—Ba4—Ba3^x	146.0 (17)	137.6 (19)	154 (2)
Ba2^vi—Ba4—Ba3^xi	82.5 (13)	78.5 (13)	85.5 (13)
Ba2^vi—Ba4—Ba3^xviii	59.8 (12)	58.6 (11)	61.0 (13)
Ba2^vi—Ba4—Ba1g^xvii	140.4 (16)	111.0 (13)	163 (2)
Ba2^vi—Ba4—Ba1g^xviii	78.9 (16)	61.9 (17)	96.2 (15)
Ba3^x—Ba4—Ba3^xi	88.9 (15)	87.6 (15)	90.0 (15)
Ba3^x—Ba4—Ba3^xviii	135.1 (11)	134.2 (10)	136.1 (11)
Ba3^x—Ba4—Ba1g^xvii	69.8 (16)	46.1 (13)	93.8 (18)
Ba3^x—Ba4—Ba1g^xviii	67.8 (16)	49.9 (13)	92.8 (19)
Ba3^xi—Ba4—Ba3^xviii	135.2 (11)	134.0 (12)	136.1 (12)
Ba3^xi—Ba4—Ba1g^xvii	83.2 (17)	60.8 (14)	101.8 (19)
Ba3^xi—Ba4—Ba1g^xviii	79.4 (16)	63.4 (16)	101.9 (18)
Ba3^xviii—Ba4—Ba1g^xvii	110 (2)	107 (2)	113 (2)
Ba3^xviii—Ba4—Ba1g^xviii	112 (2)	107.3 (17)	115 (2)
Ba1g^xvii—Ba4—Ba1g^xviii	126 (2)	99.7 (14)	138 (2)
Ba1—Ba1g—Ba1ⁱ	56.8 (14)	47.5 (10)	64.0 (18)
Ba1—Ba1g—Ba1ⁱⁱ	50.3 (12)	37.2 (8)	63.8 (17)
Ba1—Ba1g—Ba2^xiii	127 (2)	105.1 (13)	141 (2)
Ba1—Ba1g—Ba2^xiv	114.2 (17)	81.1 (10)	150 (2)
Ba1—Ba1g—Ba2^xxi	149.0 (18)	110.6 (11)	179.2 (18)
Ba1—Ba1g—Ba3ⁱⁱⁱ	57.3 (15)	50.5 (12)	61.2 (17)
Ba1—Ba1g—Ba3^iv	51.2 (14)	36.1 (10)	63.9 (16)
Ba1—Ba1g—Ba3^xv	128 (2)	101.1 (14)	150 (3)
Ba1—Ba1g—Ba3^xvi	112.0 (17)	82.6 (10)	140 (3)
Ba1—Ba1g—Ba4^xxii	86 (2)	73.6 (13)	99 (3)
Ba1—Ba1g—Ba4^xii	85 (2)	68.2 (13)	98 (2)
Ba1—Ba1g—Ba1g^xix	98.6 (18)	73.3 (11)	123 (2)
Ba1—Ba1g—Ba1g^xx	80.8 (16)	55.0 (9)	111 (2)
Ba1ⁱ—Ba1g—Ba1ⁱⁱ	70.4 (14)	59.7 (11)	79.8 (17)
Ba1ⁱ—Ba1g—Ba2^xiii	121.8 (14)	84.2 (10)	172 (2)
Ba1ⁱ—Ba1g—Ba2^xiv	159.6 (18)	127.2 (13)	179 (2)
Ba1ⁱ—Ba1g—Ba2^xxi	129 (2)	99.6 (14)	149 (3)
Ba1ⁱ—Ba1g—Ba3ⁱⁱⁱ	75.4 (16)	60.7 (9)	89 (2)
Ba1ⁱ—Ba1g—Ba3^iv	107.7 (19)	91.0 (15)	115 (2)
Ba1ⁱ—Ba1g—Ba3^xv	75.9 (17)	53.8 (11)	99 (2)
Ba1ⁱ—Ba1g—Ba3^xvi	106.0 (18)	95.6 (15)	118 (2)
Ba1ⁱ—Ba1g—Ba4^xxii	57.8 (15)	44.6 (10)	70 (2)
Ba1ⁱ—Ba1g—Ba4^xii	127 (2)	105.3 (14)	140 (3)
Ba1ⁱ—Ba1g—Ba1g^xix	61.6 (14)	41.6 (9)	89 (2)
Ba1ⁱ—Ba1g—Ba1g^xx	118 (2)	96.1 (13)	139 (2)
Ba1ⁱⁱ—Ba1g—Ba2^xiii	157.5 (17)	124.9 (12)	179.0 (18)
Ba1ⁱⁱ—Ba1g—Ba2^xiv	97.8 (11)	67.6 (8)	136.4 (15)
Ba1ⁱⁱ—Ba1g—Ba2^xxi	111.7 (16)	83.1 (10)	135 (2)
Ba1ⁱⁱ—Ba1g—Ba3ⁱⁱⁱ	107.2 (19)	90.4 (13)	118 (2)
Ba1ⁱⁱ—Ba1g—Ba3^iv	64.6 (12)	45.6 (7)	90.7 (19)
Ba1ⁱⁱ—Ba1g—Ba3^xv	105.5 (18)	96.8 (14)	115 (2)
Ba1ⁱⁱ—Ba1g—Ba3^xvi	63.0 (13)	47.7 (9)	78.4 (18)
Ba1ⁱⁱ—Ba1g—Ba4^xxii	50.5 (12)	39.3 (8)	62.9 (18)
Ba1ⁱⁱ—Ba1g—Ba4^xii	114.3 (17)	79.6 (10)	148 (3)
Ba1ⁱⁱ—Ba1g—Ba1g^xix	132 (2)	108.8 (13)	150 (2)
Ba1ⁱⁱ—Ba1g—Ba1g^xx	47.8 (13)	36.6 (9)	67.6 (17)
Ba2^xiii—Ba1g—Ba2^xiv	69.1 (13)	57.0 (10)	79.6 (17)
Ba2^xiii—Ba1g—Ba2^xxi	55.4 (13)	46.4 (10)	61.2 (16)
Ba2^xiii—Ba1g—Ba3ⁱⁱⁱ	73.5 (16)	56.5 (11)	85.9 (19)
Ba2^xiii—Ba1g—Ba3^iv	106.1 (18)	89.6 (14)	129 (2)
Ba2^xiii—Ba1g—Ba3^xv	74.9 (16)	56.8 (9)	93 (2)
Ba2^xiii—Ba1g—Ba3^xvi	105.3 (18)	91.1 (14)	114 (2)
Ba2^xiii—Ba1g—Ba4^xxii	126 (2)	99.8 (13)	145 (3)
Ba2^xiii—Ba1g—Ba4^xii	56.1 (14)	44.1 (10)	65.2 (17)
Ba2^xiii—Ba1g—Ba1g^xix	60.7 (14)	42.4 (10)	86 (2)
Ba2^xiii—Ba1g—Ba1g^xx	119 (2)	88.3 (12)	143 (2)
Ba2^xiv—Ba1g—Ba2^xxi	48.9 (12)	35.3 (8)	58.8 (14)
Ba2^xiv—Ba1g—Ba3ⁱⁱⁱ	105.8 (18)	89.5 (13)	126 (2)
Ba2^xiv—Ba1g—Ba3^iv	63.9 (13)	46.7 (9)	87.5 (19)
Ba2^xiv—Ba1g—Ba3^xv	105.2 (19)	91.1 (15)	113 (2)
Ba2^xiv—Ba1g—Ba3^xvi	63.8 (11)	45.6 (7)	81.6 (18)
Ba2^xiv—Ba1g—Ba4^xxii	111.3 (17)	80.9 (10)	136 (3)
Ba2^xiv—Ba1g—Ba4^xii	51.3 (12)	37.8 (8)	67.9 (19)
Ba2^xiv—Ba1g—Ba1g^xix	130 (2)	111.9 (14)	145 (3)
Ba2^xiv—Ba1g—Ba1g^xx	50.2 (13)	31.0 (9)	69.7 (18)
Ba2^xxi—Ba1g—Ba3ⁱⁱⁱ	125 (2)	102.6 (14)	138 (2)
Ba2^xxi—Ba1g—Ba3^iv	111.8 (17)	80.5 (10)	146 (2)
Ba2^xxi—Ba1g—Ba3^xv	56.6 (15)	46.1 (11)	65.7 (18)
Ba2^xxi—Ba1g—Ba3^xvi	50.2 (13)	38.2 (10)	59.2 (15)
Ba2^xxi—Ba1g—Ba4^xxii	84 (2)	72.2 (14)	95 (2)
Ba2^xxi—Ba1g—Ba4^xii	84 (2)	70.0 (13)	101 (3)
Ba2^xxi—Ba1g—Ba1g^xix	99.2 (18)	70.9 (10)	127 (3)
Ba2^xxi—Ba1g—Ba1g^xx	80.2 (16)	55.6 (9)	105 (2)
Ba3ⁱⁱⁱ—Ba1g—Ba3^iv	69.8 (13)	56.3 (9)	82.8 (17)
Ba3ⁱⁱⁱ—Ba1g—Ba3^xv	123.3 (14)	86.4 (9)	173 (2)
Ba3ⁱⁱⁱ—Ba1g—Ba3^xvi	157.4 (17)	124.4 (12)	179.0 (16)
Ba3ⁱⁱⁱ—Ba1g—Ba4^xxii	129 (2)	104.2 (13)	148 (3)
Ba3ⁱⁱⁱ—Ba1g—Ba4^xii	54.8 (14)	46.8 (12)	61.2 (17)
Ba3ⁱⁱⁱ—Ba1g—Ba1g^xix	60.2 (14)	45.4 (9)	84 (2)
Ba3ⁱⁱⁱ—Ba1g—Ba1g^xx	119.5 (19)	87.1 (11)	143 (2)
Ba3^iv—Ba1g—Ba3^xv	158.5 (17)	128.3 (12)	179.8 (16)
Ba3^iv—Ba1g—Ba3^xvi	98.1 (11)	68.0 (7)	139.7 (14)
Ba3^iv—Ba1g—Ba4^xxii	113.8 (17)	82.3 (9)	146 (3)
Ba3^iv—Ba1g—Ba4^xii	50.5 (13)	35.2 (10)	67.2 (19)
Ba3^iv—Ba1g—Ba1g^xix	129.8 (19)	113.9 (14)	140 (2)
Ba3^iv—Ba1g—Ba1g^xx	49.9 (13)	30.9 (7)	73.8 (17)
Ba3^xv—Ba1g—Ba3^xvi	67.9 (12)	60.3 (10)	75.4 (15)
Ba3^xv—Ba1g—Ba4^xxii	55.3 (15)	43.3 (11)	63.0 (18)
Ba3^xv—Ba1g—Ba4^xii	127 (2)	101.5 (14)	139 (3)
Ba3^xv—Ba1g—Ba1g^xix	63.5 (14)	40.7 (8)	91 (2)
Ba3^xv—Ba1g—Ba1g^xx	116.1 (19)	97.4 (12)	131 (2)
Ba3^xvi—Ba1g—Ba4^xxii	48.6 (13)	37.0 (10)	59.9 (16)
Ba3^xvi—Ba1g—Ba4^xii	113.7 (17)	81.1 (10)	140 (3)
Ba3^xvi—Ba1g—Ba1g^xix	131.2 (19)	105.4 (13)	152 (2)
Ba3^xvi—Ba1g—Ba1g^xx	48.4 (12)	37.3 (8)	66.1 (16)
Ba4^xxii—Ba1g—Ba4^xii	151.1 (16)	110.4 (11)	180 (3)
Ba4^xxii—Ba1g—Ba1g^xix	100.7 (18)	68.3 (9)	132 (2)
Ba4^xxii—Ba1g—Ba1g^xx	79.1 (16)	59.6 (9)	107 (2)
Ba4^xii—Ba1g—Ba1g^xix	96.7 (17)	72.9 (10)	121 (3)
Ba4^xii—Ba1g—Ba1g^xx	83.3 (16)	50.2 (8)	116 (2)
Ba1g^xix—Ba1g—Ba1g^xx	173 (2)	165 (2)	179 (3)

Symmetry codes: (i) −x₁, −x₂, −x₃, −x₄; (ii) −x₁, −x₂, −x₃+1, −x₄; (iii) x₁−1/2, −x₂+1/2, −x₃, −x₄; (iv) x₁−1/2, −x₂+1/2, −x₃+1, −x₄; (v) −x₁+1, −x₂+1, −x₃, −x₄; (vi) −x₁+1, −x₂+1, −x₃+1, −x₄; (vii) −x₁, −x₂+1, −x₃, −x₄; (viii) −x₁, −x₂+1, −x₃+1, −x₄; (ix) −x₁+1/2, x₂+1/2, x₃, x₄; (x) −x₁+2, −x₂+1, −x₃, −x₄; (xi) −x₁+2, −x₂+1, −x₃+1, −x₄; (xii) −x₁+3/2, x₂−1/2, x₃, x₄; (xiii) x₁+1/2, −x₂+1/2, −x₃, −x₄; (xiv) x₁+1/2, −x₂+1/2, −x₃+1, −x₄; (xv) −x₁+1, −x₂, −x₃, −x₄; (xvi) −x₁+1, −x₂, −x₃+1, −x₄; (xvii) x₁+1, x₂+1, x₃, x₄; (xviii) −x₁+3/2, x₂+1/2, x₃, x₄; (xix) x₁, x₂, x₃−1, x₄; (xx) x₁, x₂, x₃+1, x₄; (xxi) −x₁+1/2, x₂−1/2, x₃, x₄; (xxii) x₁−1, x₂−1, x₃, x₄.

(IV) BaIVb at high pressure of 18.5 GPa top

Crystal data top

Ba	F(000) = 1120
M_r = 137.33	Pressure measurement is of 18.5 GPa
Monoclinic, P21/b(0βγ)00†	D_x = 5.930 Mg m⁻³
q = 0.124000b* + 1.355000c*	Synchrotron radiation, λ = 0.4151 Å
a = 11.5457 Å	Cell parameters from 657 reflections
b = 11.5882 Å	θ = 3.5–20.1°
c = 4.599 Å	µ = 5.94 mm⁻¹
β = 90°	T = 293 K
V = 615.32 Å³	Isometric
Z = 16	0.02 × 0.02 × 0.01 × 0.02 (radius) mm

† Symmetry operations: (1) x₁, x₂, x₃, x₄; (2) x₁+1/2, −x₂+1/2, −x₃, −x₄; (3) −x₁, −x₂, −x₃, −x₄; (4) −x₁+1/2, x₂+1/2, x₃, x₄.

Data collection top

MAR-CrysAlisPro-abstract goniometer: imported MAR images diffractometer	9627 independent reflections
Radiation source: synchrotron	714 reflections with I > 3σ(I)
Synchrotron monochromator	R_int = 0.147
π scans	θ_max = 22.1°, θ_min = 1.7°
Absorption correction: multi-scan CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	h = −13→16
T_min = 0.268, T_max = 1.000	k = −18→14
15553 measured reflections	l = −8→8

Refinement top

Refinement on F	0 restraints
R[F² > 2σ(F²)] = 0.153	0 constraints
wR(F²) = 0.105	Weighting scheme based on measured s.u.'s
S = 3.97	(Δ/σ)_max = 0.043
714 reflections	Δρ_max = 2.12 e Å⁻³
69 parameters	Δρ_min = −2.19 e Å⁻³

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ba1	−0.0003 (4)	0.1011 (2)	0.2553 (12)	0.0099 (13)*
Ba2	−0.0003 (4)	0.3989 (2)	0.2553 (12)	0.0099 (13)*
Ba3	0.64871 (19)	0.2413 (8)	0.248 (2)	0.0203 (12)*
Ba4	0.14871 (19)	0.7413 (8)	0.248 (2)	0.0203 (12)*
Ba1g	0.2538 (11)	0.0006 (6)	0.1354 (17)	0.0073 (13)*

Geometric parameters (Å, º) top

	Average	Minimum	Maximum
Ba1—Ba1ⁱ	3.33 (3)	3.17 (3)	3.46 (3)
Ba1—Ba1ⁱⁱ	3.26 (3)	2.92 (3)	3.61 (3)
Ba1—Ba2	3.45 (3)	2.98 (3)	3.97 (3)
Ba1—Ba3ⁱⁱⁱ	3.42 (4)	3.25 (5)	3.65 (5)
Ba1—Ba3^iv	3.40 (4)	3.25 (5)	3.55 (5)
Ba1—Ba4^v	3.41 (4)	3.11 (5)	3.82 (5)
Ba1—Ba4^vi	3.40 (4)	3.11 (5)	3.69 (5)
Ba1—Ba1g	3.35 (6)	2.87 (7)	3.80 (7)
Ba1—Ba1gⁱ	3.73 (5)	2.87 (6)	4.98 (6)
Ba1—Ba1gⁱⁱ	4.31 (5)	3.40 (6)	5.48 (6)
Ba2—Ba2^vii	3.33 (3)	3.11 (3)	3.52 (3)
Ba2—Ba2^viii	3.26 (3)	2.99 (3)	3.52 (3)
Ba2—Ba3ⁱⁱⁱ	3.32 (4)	3.15 (5)	3.50 (5)
Ba2—Ba3^iv	3.29 (4)	3.08 (5)	3.52 (5)
Ba2—Ba4^v	3.31 (4)	2.99 (5)	3.61 (5)
Ba2—Ba4^vi	3.29 (4)	2.96 (5)	3.52 (5)
Ba2—Ba1gⁱⁱⁱ	3.65 (5)	2.92 (6)	4.90 (6)
Ba2—Ba1g^iv	4.24 (5)	3.12 (6)	5.54 (6)
Ba2—Ba1g^ix	3.29 (6)	3.08 (7)	3.67 (7)
Ba3—Ba4^x	3.28 (4)	3.15 (5)	3.35 (5)
Ba3—Ba4^xi	3.30 (4)	3.21 (5)	3.39 (5)
Ba3—Ba4^xii	3.44 (4)	3.17 (4)	3.70 (4)
Ba3—Ba1g^xiii	3.79 (5)	3.21 (6)	4.82 (6)
Ba3—Ba1g^xiv	4.36 (5)	3.25 (6)	5.70 (6)
Ba3—Ba1g^xv	3.59 (5)	2.82 (6)	4.86 (6)
Ba3—Ba1g^xvi	4.23 (5)	3.28 (6)	5.31 (6)
Ba4—Ba1g^xvii	3.43 (5)	3.07 (6)	3.86 (6)
Ba4—Ba1g^xviii	3.19 (5)	2.74 (6)	4.02 (6)
Ba1g—Ba1g^xix	4.62 (4)	2.88 (5)	7.48 (5)
Ba1g—Ba1g^xx	4.60 (4)	2.88 (5)	7.48 (5)

Ba1ⁱ—Ba1—Ba1ⁱⁱ	89.0 (7)	77.5 (6)	99.2 (8)
Ba1ⁱ—Ba1—Ba2	134.9 (8)	125.2 (7)	144.8 (8)
Ba1ⁱ—Ba1—Ba3ⁱⁱⁱ	83.9 (7)	79.7 (7)	89.8 (7)
Ba1ⁱ—Ba1—Ba3^iv	147.9 (11)	137.8 (9)	155.3 (11)
Ba1ⁱ—Ba1—Ba4^v	84.1 (7)	76.0 (7)	93.8 (8)
Ba1ⁱ—Ba1—Ba4^vi	148.1 (11)	140.3 (9)	158.4 (12)
Ba1ⁱ—Ba1—Ba1g	68.0 (9)	49.4 (9)	93.9 (9)
Ba1ⁱ—Ba1—Ba1gⁱ	56.7 (9)	42.0 (7)	75.4 (9)
Ba1ⁱ—Ba1—Ba1gⁱⁱ	104.3 (8)	82.9 (9)	114.6 (9)
Ba1ⁱⁱ—Ba1—Ba2	135.9 (8)	128.1 (7)	140.5 (8)
Ba1ⁱⁱ—Ba1—Ba3ⁱⁱⁱ	148.5 (11)	141.4 (10)	158.8 (11)
Ba1ⁱⁱ—Ba1—Ba3^iv	85.2 (7)	77.8 (7)	94.0 (8)
Ba1ⁱⁱ—Ba1—Ba4^v	148.5 (11)	141.0 (12)	155.7 (12)
Ba1ⁱⁱ—Ba1—Ba4^vi	85.1 (7)	80.5 (7)	89.4 (8)
Ba1ⁱⁱ—Ba1—Ba1g	81.8 (9)	59.7 (9)	105.3 (10)
Ba1ⁱⁱ—Ba1—Ba1gⁱ	95.0 (9)	77.5 (10)	113.8 (8)
Ba1ⁱⁱ—Ba1—Ba1gⁱⁱ	49.4 (8)	41.8 (7)	62.6 (9)
Ba2—Ba1—Ba3ⁱⁱⁱ	57.8 (7)	53.0 (6)	62.6 (7)
Ba2—Ba1—Ba3^iv	57.5 (7)	50.4 (6)	65.0 (7)
Ba2—Ba1—Ba4^v	57.7 (7)	55.4 (7)	61.3 (8)
Ba2—Ba1—Ba4^vi	57.5 (7)	52.5 (6)	63.0 (7)
Ba2—Ba1—Ba1g	110.4 (10)	107.1 (10)	115.4 (12)
Ba2—Ba1—Ba1gⁱ	108.6 (10)	100.2 (9)	117.2 (10)
Ba2—Ba1—Ba1gⁱⁱ	106.5 (9)	98.1 (7)	117.8 (10)
Ba3ⁱⁱⁱ—Ba1—Ba3^iv	84.9 (9)	79.9 (8)	88.8 (9)
Ba3ⁱⁱⁱ—Ba1—Ba4^v	60.4 (8)	55.0 (8)	66.5 (9)
Ba3ⁱⁱⁱ—Ba1—Ba4^vi	115.1 (10)	106.3 (9)	122.7 (10)
Ba3ⁱⁱⁱ—Ba1—Ba1g	68.4 (9)	55.4 (8)	87.1 (9)
Ba3ⁱⁱⁱ—Ba1—Ba1gⁱ	105.3 (9)	85.9 (8)	125.9 (10)
Ba3ⁱⁱⁱ—Ba1—Ba1gⁱⁱ	158.5 (10)	148.1 (11)	168.1 (11)
Ba3^iv—Ba1—Ba4^v	115.1 (10)	106.4 (10)	123.0 (11)
Ba3^iv—Ba1—Ba4^vi	60.6 (8)	54.3 (8)	64.9 (9)
Ba3^iv—Ba1—Ba1g	80.5 (10)	57.4 (9)	104.5 (10)
Ba3^iv—Ba1—Ba1gⁱ	153.9 (11)	131.3 (11)	166.4 (12)
Ba3^iv—Ba1—Ba1gⁱⁱ	94.4 (9)	78.9 (8)	118.8 (9)
Ba4^v—Ba1—Ba4^vi	85.3 (9)	75.8 (7)	94.3 (9)
Ba4^v—Ba1—Ba1g	122.8 (10)	98.4 (8)	145.1 (11)
Ba4^v—Ba1—Ba1gⁱ	57.2 (9)	45.3 (7)	73.0 (10)
Ba4^v—Ba1—Ba1gⁱⁱ	103.6 (10)	86.2 (10)	117.7 (10)
Ba4^vi—Ba1—Ba1g	138.3 (11)	112.9 (9)	163.3 (11)
Ba4^vi—Ba1—Ba1gⁱ	94.6 (10)	70.5 (9)	105.4 (11)
Ba4^vi—Ba1—Ba1gⁱⁱ	50.9 (8)	41.8 (7)	64.3 (9)
Ba1g—Ba1—Ba1gⁱ	122.9 (11)	104.5 (10)	138.3 (12)
Ba1g—Ba1—Ba1gⁱⁱ	129.6 (11)	110.2 (11)	148.4 (10)
Ba1gⁱ—Ba1—Ba1gⁱⁱ	68.1 (9)	45.4 (9)	95.7 (9)
Ba1—Ba2—Ba2^vii	134.8 (8)	124.5 (8)	143.8 (8)
Ba1—Ba2—Ba2^viii	136.0 (8)	128.1 (7)	141.0 (8)
Ba1—Ba2—Ba3ⁱⁱⁱ	60.7 (7)	53.6 (6)	64.2 (7)
Ba1—Ba2—Ba3^iv	60.4 (7)	57.0 (7)	64.8 (7)
Ba1—Ba2—Ba4^v	60.7 (7)	52.1 (6)	64.9 (8)
Ba1—Ba2—Ba4^vi	60.5 (7)	55.2 (6)	64.6 (9)
Ba1—Ba2—Ba1gⁱⁱⁱ	109.2 (10)	100.0 (9)	117.2 (12)
Ba1—Ba2—Ba1g^iv	106.2 (9)	101.6 (8)	110.1 (10)
Ba1—Ba2—Ba1g^ix	111.1 (11)	101.1 (9)	119.0 (12)
Ba2^vii—Ba2—Ba2^viii	89.1 (7)	79.2 (7)	98.7 (8)
Ba2^vii—Ba2—Ba3ⁱⁱⁱ	81.1 (7)	75.7 (7)	87.6 (8)
Ba2^vii—Ba2—Ba3^iv	146.6 (11)	141.0 (10)	151.8 (11)
Ba2^vii—Ba2—Ba4^v	81.3 (7)	74.4 (7)	88.9 (8)
Ba2^vii—Ba2—Ba4^vi	146.8 (11)	142.0 (11)	154.5 (12)
Ba2^vii—Ba2—Ba1gⁱⁱⁱ	56.3 (9)	46.5 (7)	74.3 (9)
Ba2^vii—Ba2—Ba1g^iv	105.0 (9)	87.5 (9)	116.2 (9)
Ba2^vii—Ba2—Ba1g^ix	66.9 (9)	50.6 (9)	87.5 (8)
Ba2^viii—Ba2—Ba3ⁱⁱⁱ	146.4 (11)	139.8 (10)	154.0 (11)
Ba2^viii—Ba2—Ba3^iv	82.6 (7)	76.9 (7)	89.1 (8)
Ba2^viii—Ba2—Ba4^v	146.4 (11)	142.3 (10)	153.5 (12)
Ba2^viii—Ba2—Ba4^vi	82.7 (7)	76.7 (7)	88.0 (8)
Ba2^viii—Ba2—Ba1gⁱⁱⁱ	95.1 (9)	74.7 (10)	114.5 (9)
Ba2^viii—Ba2—Ba1g^iv	49.2 (8)	38.9 (7)	67.0 (9)
Ba2^viii—Ba2—Ba1g^ix	81.6 (9)	54.5 (9)	109.0 (10)
Ba3ⁱⁱⁱ—Ba2—Ba3^iv	88.3 (9)	81.5 (9)	93.0 (10)
Ba3ⁱⁱⁱ—Ba2—Ba4^v	62.5 (9)	54.6 (8)	71.6 (9)
Ba3ⁱⁱⁱ—Ba2—Ba4^vi	120.9 (10)	110.2 (10)	127.3 (11)
Ba3ⁱⁱⁱ—Ba2—Ba1gⁱⁱⁱ	104.3 (9)	80.3 (9)	130.3 (10)
Ba3ⁱⁱⁱ—Ba2—Ba1g^iv	160.7 (11)	145.2 (11)	170.9 (10)
Ba3ⁱⁱⁱ—Ba2—Ba1g^ix	66.3 (9)	46.6 (8)	88.8 (10)
Ba3^iv—Ba2—Ba4^v	120.9 (10)	110.2 (10)	127.2 (10)
Ba3^iv—Ba2—Ba4^vi	62.8 (9)	56.1 (8)	67.6 (9)
Ba3^iv—Ba2—Ba1gⁱⁱⁱ	155.7 (11)	134.1 (10)	164.5 (12)
Ba3^iv—Ba2—Ba1g^iv	93.0 (9)	78.6 (8)	116.9 (10)
Ba3^iv—Ba2—Ba1g^ix	80.2 (10)	57.2 (8)	101.2 (10)
Ba4^v—Ba2—Ba4^vi	88.6 (9)	81.4 (8)	98.6 (10)
Ba4^v—Ba2—Ba1gⁱⁱⁱ	54.4 (9)	38.5 (8)	78.2 (10)
Ba4^v—Ba2—Ba1g^iv	103.3 (10)	84.3 (10)	118.4 (10)
Ba4^v—Ba2—Ba1g^ix	122.1 (10)	91.8 (9)	144.9 (10)
Ba4^vi—Ba2—Ba1gⁱⁱⁱ	94.6 (10)	78.2 (10)	106.5 (11)
Ba4^vi—Ba2—Ba1g^iv	47.8 (8)	44.2 (7)	58.0 (9)
Ba4^vi—Ba2—Ba1g^ix	138.9 (11)	111.3 (9)	164.4 (12)
Ba1gⁱⁱⁱ—Ba2—Ba1g^iv	69.6 (9)	45.4 (9)	99.1 (9)
Ba1gⁱⁱⁱ—Ba2—Ba1g^ix	121.3 (11)	103.6 (10)	137.3 (12)
Ba1g^iv—Ba2—Ba1g^ix	129.2 (11)	109.3 (8)	156.7 (11)
Ba1^xiii—Ba3—Ba1^xiv	85.0 (9)	80.5 (8)	88.6 (9)
Ba1^xiii—Ba3—Ba2^xiii	61.6 (8)	53.7 (7)	68.7 (8)
Ba1^xiii—Ba3—Ba2^xiv	118.0 (10)	110.5 (10)	124.5 (10)
Ba1^xiii—Ba3—Ba4^x	81.7 (10)	77.2 (10)	86.7 (13)
Ba1^xiii—Ba3—Ba4^xi	143.2 (13)	136.1 (12)	148.5 (13)
Ba1^xiii—Ba3—Ba4^xii	59.7 (7)	55.7 (7)	63.9 (7)
Ba1^xiii—Ba3—Ba1g^xiii	55.0 (10)	45.3 (10)	65.2 (10)
Ba1^xiii—Ba3—Ba1g^xiv	101.5 (11)	84.7 (11)	110.0 (10)
Ba1^xiii—Ba3—Ba1g^xv	106.5 (11)	84.0 (8)	134.8 (13)
Ba1^xiii—Ba3—Ba1g^xvi	161.0 (12)	147.3 (12)	169.8 (12)
Ba1^xiv—Ba3—Ba2^xiii	117.7 (10)	112.7 (10)	123.3 (11)
Ba1^xiv—Ba3—Ba2^xiv	62.1 (8)	52.8 (7)	72.5 (9)
Ba1^xiv—Ba3—Ba4^x	142.8 (13)	135.1 (13)	151.2 (15)
Ba1^xiv—Ba3—Ba4^xi	81.5 (10)	79.2 (8)	84.2 (9)
Ba1^xiv—Ba3—Ba4^xii	59.6 (7)	55.6 (7)	63.1 (7)
Ba1^xiv—Ba3—Ba1g^xiii	91.9 (11)	65.9 (10)	105.3 (11)
Ba1^xiv—Ba3—Ba1g^xiv	48.9 (10)	39.8 (8)	63.3 (11)
Ba1^xiv—Ba3—Ba1g^xv	155.2 (13)	135.7 (14)	167.8 (12)
Ba1^xiv—Ba3—Ba1g^xvi	93.6 (10)	82.9 (11)	116.7 (11)
Ba2^xiii—Ba3—Ba2^xiv	88.4 (9)	84.3 (9)	91.5 (10)
Ba2^xiii—Ba3—Ba4^x	85.1 (10)	80.8 (10)	90.2 (10)
Ba2^xiii—Ba3—Ba4^xi	152.8 (13)	145.3 (15)	156.8 (13)
Ba2^xiii—Ba3—Ba4^xii	58.6 (7)	52.8 (7)	63.5 (7)
Ba2^xiii—Ba3—Ba1g^xiii	104.7 (11)	81.4 (11)	128.0 (10)
Ba2^xiii—Ba3—Ba1g^xiv	159.2 (12)	144.7 (13)	168.5 (13)
Ba2^xiii—Ba3—Ba1g^xv	56.4 (11)	46.4 (10)	71.6 (12)
Ba2^xiii—Ba3—Ba1g^xvi	105.5 (11)	90.0 (11)	120.1 (13)
Ba2^xiv—Ba3—Ba4^x	152.7 (13)	147.9 (13)	160.1 (13)
Ba2^xiv—Ba3—Ba4^xi	85.1 (10)	81.5 (12)	88.2 (12)
Ba2^xiv—Ba3—Ba4^xii	58.5 (7)	54.2 (7)	60.9 (7)
Ba2^xiv—Ba3—Ba1g^xiii	151.8 (13)	130.3 (10)	165.7 (12)
Ba2^xiv—Ba3—Ba1g^xiv	93.2 (10)	79.0 (8)	114.3 (13)
Ba2^xiv—Ba3—Ba1g^xv	95.4 (12)	75.2 (13)	108.2 (10)
Ba2^xiv—Ba3—Ba1g^xvi	49.9 (10)	42.6 (8)	68.0 (11)
Ba4^x—Ba3—Ba4^xi	88.8 (10)	87.2 (10)	90.3 (10)
Ba4^x—Ba3—Ba4^xii	135.6 (11)	134.1 (14)	137.2 (13)
Ba4^x—Ba3—Ba1g^xiii	53.1 (11)	39.5 (10)	73.7 (11)
Ba4^x—Ba3—Ba1g^xiv	101.2 (12)	83.1 (13)	112.2 (10)
Ba4^x—Ba3—Ba1g^xv	59.6 (11)	46.3 (9)	76.8 (13)
Ba4^x—Ba3—Ba1g^xvi	107.8 (12)	92.8 (13)	120.8 (11)
Ba4^xi—Ba3—Ba4^xii	135.1 (11)	134.2 (12)	136.0 (15)
Ba4^xi—Ba3—Ba1g^xiii	92.1 (12)	71.8 (12)	106.0 (11)
Ba4^xi—Ba3—Ba1g^xiv	46.2 (10)	41.6 (9)	56.9 (11)
Ba4^xi—Ba3—Ba1g^xv	98.5 (13)	79.3 (14)	112.4 (11)
Ba4^xi—Ba3—Ba1g^xvi	52.2 (10)	45.5 (9)	66.3 (11)
Ba4^xii—Ba3—Ba1g^xiii	108.8 (14)	104.8 (14)	114.0 (14)
Ba4^xii—Ba3—Ba1g^xiv	106.6 (13)	100.7 (9)	111.1 (15)
Ba4^xii—Ba3—Ba1g^xv	108.7 (14)	104.4 (13)	114.1 (16)
Ba4^xii—Ba3—Ba1g^xvi	105.8 (13)	101.7 (11)	111.8 (14)
Ba1g^xiii—Ba3—Ba1g^xiv	67.3 (9)	42.6 (7)	96.5 (9)
Ba1g^xiii—Ba3—Ba1g^xv	108.1 (12)	76.5 (8)	137.5 (17)
Ba1g^xiii—Ba3—Ba1g^xvi	139.5 (13)	120.8 (10)	151.5 (10)
Ba1g^xiv—Ba3—Ba1g^xv	140.6 (14)	125.7 (15)	150.7 (11)
Ba1g^xiv—Ba3—Ba1g^xvi	88.5 (9)	65.9 (6)	122.6 (14)
Ba1g^xv—Ba3—Ba1g^xvi	70.0 (9)	44.2 (9)	102.6 (10)
Ba1^v—Ba4—Ba1^vi	85.2 (9)	76.6 (8)	94.1 (10)
Ba1^v—Ba4—Ba2^v	61.6 (8)	57.2 (7)	72.1 (9)
Ba1^v—Ba4—Ba2^vi	118.3 (10)	110.1 (10)	129.0 (11)
Ba1^v—Ba4—Ba3^x	81.5 (10)	75.0 (10)	88.0 (10)
Ba1^v—Ba4—Ba3^xi	143.0 (13)	138.0 (12)	146.8 (13)
Ba1^v—Ba4—Ba3^xviii	59.9 (7)	55.3 (6)	65.0 (8)
Ba1^v—Ba4—Ba1g^xvii	66.3 (11)	46.8 (10)	87.7 (11)
Ba1^v—Ba4—Ba1g^xviii	124.9 (12)	101.1 (9)	153.8 (14)
Ba1^vi—Ba4—Ba2^v	118.1 (10)	109.4 (10)	129.0 (11)
Ba1^vi—Ba4—Ba2^vi	62.1 (8)	54.8 (8)	72.3 (9)
Ba1^vi—Ba4—Ba3^x	142.7 (13)	136.3 (15)	150.4 (15)
Ba1^vi—Ba4—Ba3^xi	81.4 (10)	76.4 (9)	87.4 (8)
Ba1^vi—Ba4—Ba3^xviii	59.7 (7)	55.5 (6)	65.6 (8)
Ba1^vi—Ba4—Ba1g^xvii	78.4 (11)	58.2 (10)	101.3 (11)
Ba1^vi—Ba4—Ba1g^xviii	140.1 (13)	111.3 (12)	158.2 (12)
Ba2^v—Ba4—Ba2^vi	88.5 (9)	81.9 (8)	96.2 (10)
Ba2^v—Ba4—Ba3^x	84.9 (10)	78.1 (8)	89.0 (8)
Ba2^v—Ba4—Ba3^xi	152.7 (13)	142.0 (14)	157.3 (13)
Ba2^v—Ba4—Ba3^xviii	58.8 (7)	54.5 (7)	64.8 (8)
Ba2^v—Ba4—Ba1g^xvii	121.6 (12)	98.1 (10)	152.3 (13)
Ba2^v—Ba4—Ba1g^xviii	69.4 (12)	46.1 (10)	95.5 (12)
Ba2^vi—Ba4—Ba3^x	152.4 (13)	144.3 (12)	157.4 (13)
Ba2^vi—Ba4—Ba3^xi	85.0 (10)	77.9 (11)	91.9 (11)
Ba2^vi—Ba4—Ba3^xviii	58.6 (7)	53.2 (6)	64.8 (8)
Ba2^vi—Ba4—Ba1g^xvii	137.9 (13)	108.7 (10)	160.0 (13)
Ba2^vi—Ba4—Ba1g^xviii	81.0 (12)	60.6 (12)	100.6 (11)
Ba3^x—Ba4—Ba3^xi	88.8 (10)	87.2 (10)	90.3 (10)
Ba3^x—Ba4—Ba3^xviii	135.6 (11)	134.1 (14)	137.2 (13)
Ba3^x—Ba4—Ba1g^xvii	65.3 (11)	45.4 (10)	90.6 (12)
Ba3^x—Ba4—Ba1g^xviii	72.6 (12)	54.4 (10)	96.6 (14)
Ba3^xi—Ba4—Ba3^xviii	135.1 (11)	134.2 (15)	136.0 (11)
Ba3^xi—Ba4—Ba1g^xvii	78.0 (12)	57.4 (10)	96.5 (12)
Ba3^xi—Ba4—Ba1g^xviii	84.0 (13)	62.6 (12)	102.8 (13)
Ba3^xviii—Ba4—Ba1g^xvii	110.7 (14)	108.0 (13)	114.4 (15)
Ba3^xviii—Ba4—Ba1g^xviii	110.8 (15)	105.4 (14)	115.8 (16)
Ba1g^xvii—Ba4—Ba1g^xviii	125.0 (15)	100.2 (10)	141.6 (18)
Ba1—Ba1g—Ba1ⁱ	55.3 (9)	43.1 (6)	64.9 (12)
Ba1—Ba1g—Ba1ⁱⁱ	48.7 (8)	32.3 (5)	60.1 (10)
Ba1—Ba1g—Ba2^xiii	127.0 (12)	103.8 (8)	139.3 (15)
Ba1—Ba1g—Ba2^xiv	113.4 (10)	75.7 (6)	142.0 (16)
Ba1—Ba1g—Ba2^xxi	147.9 (12)	99.7 (7)	179.4 (12)
Ba1—Ba1g—Ba3ⁱⁱⁱ	56.5 (9)	46.6 (7)	65.5 (11)
Ba1—Ba1g—Ba3^iv	50.4 (8)	35.7 (6)	63.1 (11)
Ba1—Ba1g—Ba3^xv	125.5 (15)	100.2 (9)	139.3 (19)
Ba1—Ba1g—Ba3^xvi	110.5 (12)	75.7 (6)	137.7 (16)
Ba1—Ba1g—Ba4^xxii	84.0 (13)	67.7 (8)	95.9 (16)
Ba1—Ba1g—Ba4^xii	84.7 (12)	68.9 (8)	96.2 (15)
Ba1—Ba1g—Ba1g^xix	98.8 (14)	72.6 (8)	126.1 (17)
Ba1—Ba1g—Ba1g^xx	81.2 (12)	49.8 (6)	109.4 (17)
Ba1ⁱ—Ba1g—Ba1ⁱⁱ	68.0 (9)	58.1 (7)	74.5 (11)
Ba1ⁱ—Ba1g—Ba2^xiii	123.0 (9)	84.2 (6)	172.9 (14)
Ba1ⁱ—Ba1g—Ba2^xiv	157.8 (12)	126.3 (9)	177.2 (12)
Ba1ⁱ—Ba1g—Ba2^xxi	127.8 (12)	101.4 (8)	155.4 (14)
Ba1ⁱ—Ba1g—Ba3ⁱⁱⁱ	75.2 (11)	54.6 (6)	89.0 (15)
Ba1ⁱ—Ba1g—Ba3^iv	105.4 (13)	89.8 (10)	114.9 (15)
Ba1ⁱ—Ba1g—Ba3^xv	75.6 (10)	57.9 (6)	101.5 (16)
Ba1ⁱ—Ba1g—Ba3^xvi	105.5 (11)	95.8 (10)	112.7 (12)
Ba1ⁱ—Ba1g—Ba4^xxii	56.4 (9)	47.0 (7)	67.2 (12)
Ba1ⁱ—Ba1g—Ba4^xii	125.9 (14)	97.1 (10)	146.5 (16)
Ba1ⁱ—Ba1g—Ba1g^xix	62.3 (11)	42.8 (6)	87.0 (15)
Ba1ⁱ—Ba1g—Ba1g^xx	117.3 (15)	94.0 (9)	135.5 (17)
Ba1ⁱⁱ—Ba1g—Ba2^xiii	157.7 (12)	126.3 (9)	178.3 (12)
Ba1ⁱⁱ—Ba1g—Ba2^xiv	99.2 (7)	69.2 (4)	146.1 (11)
Ba1ⁱⁱ—Ba1g—Ba2^xxi	111.0 (10)	78.2 (6)	133.2 (12)
Ba1ⁱⁱ—Ba1g—Ba3ⁱⁱⁱ	104.7 (13)	91.1 (10)	116.1 (15)
Ba1ⁱⁱ—Ba1g—Ba3^iv	64.9 (8)	50.3 (5)	87.6 (13)
Ba1ⁱⁱ—Ba1g—Ba3^xv	105.2 (11)	91.4 (9)	115.2 (13)
Ba1ⁱⁱ—Ba1g—Ba3^xvi	63.1 (8)	45.0 (5)	83.6 (12)
Ba1ⁱⁱ—Ba1g—Ba4^xxii	50.5 (8)	35.0 (5)	60.7 (10)
Ba1ⁱⁱ—Ba1g—Ba4^xii	113.1 (12)	82.4 (7)	145.0 (17)
Ba1ⁱⁱ—Ba1g—Ba1g^xix	129.9 (15)	106.0 (10)	145.8 (16)
Ba1ⁱⁱ—Ba1g—Ba1g^xx	49.7 (10)	36.5 (5)	71.1 (14)
Ba2^xiii—Ba1g—Ba2^xiv	69.4 (10)	57.2 (7)	76.2 (11)
Ba2^xiii—Ba1g—Ba2^xxi	56.8 (10)	45.1 (6)	65.0 (11)
Ba2^xiii—Ba1g—Ba3ⁱⁱⁱ	74.6 (10)	58.4 (7)	87.6 (13)
Ba2^xiii—Ba1g—Ba3^iv	105.8 (11)	89.4 (9)	114.4 (12)
Ba2^xiii—Ba1g—Ba3^xv	75.4 (11)	52.5 (6)	88.6 (13)
Ba2^xiii—Ba1g—Ba3^xvi	106.4 (13)	90.9 (10)	115.5 (16)
Ba2^xiii—Ba1g—Ba4^xxii	126.6 (14)	94.7 (9)	144.5 (17)
Ba2^xiii—Ba1g—Ba4^xii	56.2 (10)	45.9 (8)	63.4 (11)
Ba2^xiii—Ba1g—Ba1g^xix	61.1 (10)	41.5 (6)	88.3 (15)
Ba2^xiii—Ba1g—Ba1g^xx	118.8 (15)	90.0 (9)	141.3 (19)
Ba2^xiv—Ba1g—Ba2^xxi	49.1 (8)	32.1 (5)	62.4 (10)
Ba2^xiv—Ba1g—Ba3ⁱⁱⁱ	105.1 (11)	84.6 (8)	111.9 (12)
Ba2^xiv—Ba1g—Ba3^iv	64.8 (8)	43.6 (5)	86.5 (12)
Ba2^xiv—Ba1g—Ba3^xv	105.9 (14)	94.0 (11)	115.3 (16)
Ba2^xiv—Ba1g—Ba3^xvi	63.3 (8)	48.3 (5)	83.4 (13)
Ba2^xiv—Ba1g—Ba4^xxii	111.6 (11)	83.2 (6)	134.6 (16)
Ba2^xiv—Ba1g—Ba4^xii	51.2 (9)	33.9 (5)	62.7 (11)
Ba2^xiv—Ba1g—Ba1g^xix	130.2 (15)	107.1 (10)	144.3 (16)
Ba2^xiv—Ba1g—Ba1g^xx	49.6 (10)	32.7 (5)	75.3 (15)
Ba2^xxi—Ba1g—Ba3ⁱⁱⁱ	125.6 (14)	102.7 (9)	137.0 (18)
Ba2^xxi—Ba1g—Ba3^iv	113.0 (12)	74.4 (7)	141.0 (17)
Ba2^xxi—Ba1g—Ba3^xv	57.3 (10)	43.8 (7)	68.0 (13)
Ba2^xxi—Ba1g—Ba3^xvi	49.8 (8)	36.1 (6)	56.1 (10)
Ba2^xxi—Ba1g—Ba4^xxii	83.3 (12)	71.9 (8)	94.1 (12)
Ba2^xxi—Ba1g—Ba4^xii	84.6 (14)	64.1 (8)	96.7 (18)
Ba2^xxi—Ba1g—Ba1g^xix	100.2 (14)	68.1 (7)	134 (2)
Ba2^xxi—Ba1g—Ba1g^xx	79.3 (12)	49.9 (6)	109.4 (17)
Ba3ⁱⁱⁱ—Ba1g—Ba3^iv	67.2 (9)	53.8 (6)	76.6 (9)
Ba3ⁱⁱⁱ—Ba1g—Ba3^xv	124.1 (11)	82.4 (8)	174.6 (19)
Ba3ⁱⁱⁱ—Ba1g—Ba3^xvi	156.2 (12)	122.1 (8)	178.7 (11)
Ba3ⁱⁱⁱ—Ba1g—Ba4^xxii	126.9 (15)	99.0 (10)	141.8 (19)
Ba3ⁱⁱⁱ—Ba1g—Ba4^xii	54.3 (9)	43.7 (8)	61.1 (10)
Ba3ⁱⁱⁱ—Ba1g—Ba1g^xix	61.6 (9)	44.6 (7)	85.1 (11)
Ba3ⁱⁱⁱ—Ba1g—Ba1g^xx	118.4 (12)	87.3 (7)	140.9 (16)
Ba3^iv—Ba1g—Ba3^xv	159.1 (12)	127.6 (9)	178.5 (11)
Ba3^iv—Ba1g—Ba3^xvi	98.5 (8)	68.2 (5)	144.9 (12)
Ba3^iv—Ba1g—Ba4^xxii	114.0 (13)	83.4 (7)	141.2 (18)
Ba3^iv—Ba1g—Ba4^xii	49.8 (9)	34.2 (6)	63.4 (11)
Ba3^iv—Ba1g—Ba1g^xix	128.7 (12)	111.3 (10)	140.3 (12)
Ba3^iv—Ba1g—Ba1g^xx	51.3 (8)	33.5 (5)	74.4 (12)
Ba3^xv—Ba1g—Ba3^xvi	69.9 (9)	59.6 (9)	74.3 (10)
Ba3^xv—Ba1g—Ba4^xxii	55.1 (9)	42.9 (7)	62.0 (11)
Ba3^xv—Ba1g—Ba4^xii	127.3 (17)	96.6 (10)	144.7 (19)
Ba3^xv—Ba1g—Ba1g^xix	62.8 (10)	37.8 (5)	93.7 (14)
Ba3^xv—Ba1g—Ba1g^xx	117.1 (13)	94.2 (10)	136.6 (14)
Ba3^xvi—Ba1g—Ba4^xxii	49.7 (8)	37.3 (6)	60.2 (9)
Ba3^xvi—Ba1g—Ba4^xii	112.8 (13)	80.1 (7)	138.4 (19)
Ba3^xvi—Ba1g—Ba1g^xix	132.6 (13)	103.7 (9)	154.1 (16)
Ba3^xvi—Ba1g—Ba1g^xx	47.3 (8)	34.7 (6)	70.7 (12)
Ba4^xxii—Ba1g—Ba4^xii	149.1 (13)	109.7 (9)	179.8 (19)
Ba4^xxii—Ba1g—Ba1g^xix	99.6 (12)	64.9 (7)	129.6 (16)
Ba4^xxii—Ba1g—Ba1g^xx	80.2 (11)	57.2 (7)	109.7 (14)
Ba4^xii—Ba1g—Ba1g^xix	97.2 (12)	68.7 (9)	120.5 (13)
Ba4^xii—Ba1g—Ba1g^xx	82.8 (11)	52.5 (6)	117.1 (16)
Ba1g^xix—Ba1g—Ba1g^xx	174.1 (15)	169.4 (15)	177.7 (18)

Symmetry codes: (i) −x₁, −x₂, −x₃, −x₄; (ii) −x₁, −x₂, −x₃+1, −x₄; (iii) x₁−1/2, −x₂+1/2, −x₃, −x₄; (iv) x₁−1/2, −x₂+1/2, −x₃+1, −x₄; (v) −x₁+1, −x₂+1, −x₃, −x₄; (vi) −x₁+1, −x₂+1, −x₃+1, −x₄; (vii) −x₁, −x₂+1, −x₃, −x₄; (viii) −x₁, −x₂+1, −x₃+1, −x₄; (ix) −x₁+1/2, x₂+1/2, x₃, x₄; (x) −x₁+2, −x₂+1, −x₃, −x₄; (xi) −x₁+2, −x₂+1, −x₃+1, −x₄; (xii) −x₁+3/2, x₂−1/2, x₃, x₄; (xiii) x₁+1/2, −x₂+1/2, −x₃, −x₄; (xiv) x₁+1/2, −x₂+1/2, −x₃+1, −x₄; (xv) −x₁+1, −x₂, −x₃, −x₄; (xvi) −x₁+1, −x₂, −x₃+1, −x₄; (xvii) x₁+1, x₂+1, x₃, x₄; (xviii) −x₁+3/2, x₂+1/2, x₃, x₄; (xix) x₁, x₂, x₃−1, x₄; (xx) x₁, x₂, x₃+1, x₄; (xxi) −x₁+1/2, x₂−1/2, x₃, x₄; (xxii) x₁−1, x₂−1, x₃, x₄.

(V) BaIVb at high pressure of 19.0 GPa top

Crystal data top

Ba	F(000) = 1120
M_r = 137.3	Pressure measurement is of 19.0 GPa
Monoclinic, P21/b(0βγ)00†	D_x = 5.966 Mg m⁻³
q = 0.122000b* + 1.358000c*	Synchrotron radiation, λ = 0.4151 Å
a = 11.4996 Å	Cell parameters from 657 reflections
b = 11.5527 Å	θ = 2.7–19.5°
c = 4.6035 Å	µ = 5.98 mm⁻¹
β = 90°	T = 293 K
V = 611.58 Å³	Isometric
Z = 16	0.02 × 0.02 × 0.01 × 0.02 (radius) mm

† Symmetry operations: (1) x₁, x₂, x₃, x₄; (2) x₁+1/2, −x₂+1/2, −x₃, −x₄; (3) −x₁, −x₂, −x₃, −x₄; (4) −x₁+1/2, x₂+1/2, x₃, x₄.

Data collection top

MAR-CrysAlisPro-abstract goniometer: imported MAR images diffractometer	11065 independent reflections
Radiation source: synchrotron	515 reflections with I > 2σ(I)
Synchrotron monochromator	R_int = 0.137
π scans	θ_max = 23.3°, θ_min = 1.7°
Absorption correction: multi-scan CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	h = −13→16
T_min = 0.212, T_max = 1.000	k = −15→18
18450 measured reflections	l = −8→8

Refinement top

Refinement on F	0 restraints
R[F² > 2σ(F²)] = 0.144	0 constraints
wR(F²) = 0.096	Weighting scheme based on measured s.u.'s
S = 1.62	(Δ/σ)_max = 0.048
515 reflections	Δρ_max = 1.66 e Å⁻³
69 parameters	Δρ_min = −1.51 e Å⁻³

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ba1	0.0053 (8)	0.1016 (4)	0.2515 (16)	0.0188 (16)*
Ba2	0.0053 (8)	0.3984 (4)	0.2515 (16)	0.0188 (16)*
Ba3	0.6481 (3)	0.2458 (14)	0.247 (2)	0.0230 (17)*
Ba4	0.1481 (3)	0.7458 (14)	0.247 (2)	0.0230 (17)*
Ba1g	0.2443 (14)	0.0001 (7)	0.136 (2)	0.0134 (18)*

Geometric parameters (Å, º) top

	Average	Minimum	Maximum
Ba1—Ba1ⁱ	3.30 (6)	3.03 (6)	3.63 (6)
Ba1—Ba1ⁱⁱ	3.29 (6)	3.17 (7)	3.42 (7)
Ba1—Ba2	3.43 (7)	2.92 (8)	4.05 (8)
Ba1—Ba3ⁱⁱⁱ	3.33 (6)	2.99 (7)	3.62 (7)
Ba1—Ba3^iv	3.35 (6)	3.08 (8)	3.60 (8)
Ba1—Ba4^v	3.40 (6)	3.14 (8)	3.65 (8)
Ba1—Ba4^vi	3.41 (6)	3.16 (8)	3.64 (8)
Ba1—Ba1g	3.17 (5)	2.78 (6)	3.84 (6)
Ba1—Ba1gⁱ	3.67 (5)	2.83 (6)	4.94 (6)
Ba1—Ba1gⁱⁱ	4.26 (5)	3.20 (6)	5.41 (6)
Ba2—Ba2^vii	3.31 (6)	3.17 (6)	3.47 (6)
Ba2—Ba2^viii	3.29 (6)	3.03 (6)	3.54 (6)
Ba2—Ba3ⁱⁱⁱ	3.29 (6)	3.08 (7)	3.47 (7)
Ba2—Ba3^iv	3.30 (6)	3.09 (7)	3.56 (7)
Ba2—Ba4^v	3.35 (6)	3.11 (7)	3.62 (7)
Ba2—Ba4^vi	3.36 (6)	3.07 (7)	3.70 (7)
Ba2—Ba1gⁱⁱⁱ	3.79 (5)	3.16 (6)	4.86 (6)
Ba2—Ba1g^iv	4.36 (5)	3.11 (6)	5.64 (6)
Ba2—Ba1g^ix	3.30 (5)	2.86 (6)	3.94 (6)
Ba3—Ba4^x	3.28 (7)	3.19 (7)	3.35 (7)
Ba3—Ba4^xi	3.32 (7)	3.20 (7)	3.43 (7)
Ba3—Ba4^xii	3.41 (8)	3.17 (9)	3.64 (9)
Ba3—Ba1g^xiii	3.70 (6)	2.97 (8)	4.88 (8)
Ba3—Ba1g^xiv	4.31 (6)	3.42 (7)	5.58 (7)
Ba3—Ba1g^xv	3.66 (6)	2.77 (8)	4.76 (8)
Ba3—Ba1g^xvi	4.28 (6)	3.31 (7)	5.32 (7)
Ba4—Ba1g^xvii	3.31 (6)	2.81 (8)	3.89 (8)
Ba4—Ba1g^xviii	3.28 (6)	2.90 (8)	3.90 (8)
Ba1g—Ba1g^xix	4.62 (6)	2.89 (6)	7.41 (6)
Ba1g—Ba1g^xx	4.60 (6)	2.88 (6)	7.41 (6)

Ba1ⁱ—Ba1—Ba1ⁱⁱ	88.7 (16)	83.1 (15)	92.5 (14)
Ba1ⁱ—Ba1—Ba2	135.2 (13)	132.4 (13)	137.2 (12)
Ba1ⁱ—Ba1—Ba3ⁱⁱⁱ	84.8 (12)	79.9 (12)	89.3 (10)
Ba1ⁱ—Ba1—Ba3^iv	151 (2)	142 (2)	160 (2)
Ba1ⁱ—Ba1—Ba4^v	82.6 (12)	77.1 (14)	87.6 (11)
Ba1ⁱ—Ba1—Ba4^vi	145 (2)	139 (2)	152 (2)
Ba1ⁱ—Ba1—Ba1g	69.6 (13)	45.7 (10)	93.0 (14)
Ba1ⁱ—Ba1—Ba1gⁱ	54.0 (11)	43.1 (8)	76.1 (14)
Ba1ⁱ—Ba1—Ba1gⁱⁱ	103.0 (14)	83.7 (15)	116.9 (12)
Ba1ⁱⁱ—Ba1—Ba2	135.7 (13)	131.8 (15)	140.4 (14)
Ba1ⁱⁱ—Ba1—Ba3ⁱⁱⁱ	151 (2)	139.6 (19)	160 (2)
Ba1ⁱⁱ—Ba1—Ba3^iv	84.8 (12)	77.5 (13)	93.5 (11)
Ba1ⁱⁱ—Ba1—Ba4^v	145 (2)	138 (2)	156 (2)
Ba1ⁱⁱ—Ba1—Ba4^vi	82.9 (12)	72.4 (13)	92.2 (12)
Ba1ⁱⁱ—Ba1—Ba1g	82.8 (14)	57.0 (12)	100.0 (14)
Ba1ⁱⁱ—Ba1—Ba1gⁱ	93.4 (14)	78.7 (16)	104.7 (13)
Ba1ⁱⁱ—Ba1—Ba1gⁱⁱ	47.1 (10)	40.2 (10)	62.9 (12)
Ba2—Ba1—Ba3ⁱⁱⁱ	58.1 (12)	52.0 (11)	63.1 (13)
Ba2—Ba1—Ba3^iv	58.3 (12)	50.6 (11)	66.0 (13)
Ba2—Ba1—Ba4^v	58.8 (12)	51.4 (11)	65.1 (14)
Ba2—Ba1—Ba4^vi	59.0 (12)	50.0 (11)	67.7 (13)
Ba2—Ba1—Ba1g	111.6 (16)	107.9 (14)	116 (2)
Ba2—Ba1—Ba1gⁱ	108.8 (14)	105.1 (14)	112.2 (15)
Ba2—Ba1—Ba1gⁱⁱ	106.7 (13)	98.3 (11)	118.1 (16)
Ba3ⁱⁱⁱ—Ba1—Ba3^iv	87.4 (16)	78.5 (13)	95.5 (18)
Ba3ⁱⁱⁱ—Ba1—Ba4^v	61.1 (16)	51.7 (16)	68.1 (17)
Ba3ⁱⁱⁱ—Ba1—Ba4^vi	117.0 (18)	101.9 (16)	129.0 (18)
Ba3ⁱⁱⁱ—Ba1—Ba1g	69.5 (14)	52.5 (13)	88.8 (13)
Ba3ⁱⁱⁱ—Ba1—Ba1gⁱ	104.3 (13)	86.3 (11)	125.4 (17)
Ba3ⁱⁱⁱ—Ba1—Ba1gⁱⁱ	159.3 (17)	152.0 (15)	166.6 (17)
Ba3^iv—Ba1—Ba4^v	116.9 (18)	101.9 (18)	129.0 (17)
Ba3^iv—Ba1—Ba4^vi	60.6 (16)	52.9 (16)	68.1 (17)
Ba3^iv—Ba1—Ba1g	82.7 (15)	59.2 (12)	101.5 (15)
Ba3^iv—Ba1—Ba1gⁱ	153.5 (17)	132.1 (16)	170.8 (17)
Ba3^iv—Ba1—Ba1gⁱⁱ	92.5 (12)	76.6 (10)	120.8 (13)
Ba4^v—Ba1—Ba4^vi	85.3 (16)	78.5 (13)	90.2 (17)
Ba4^v—Ba1—Ba1g	123.7 (15)	100.0 (12)	144.6 (16)
Ba4^v—Ba1—Ba1gⁱ	55.6 (12)	44.4 (10)	73.1 (14)
Ba4^v—Ba1—Ba1gⁱⁱ	102.9 (14)	90.4 (15)	110.4 (15)
Ba4^vi—Ba1—Ba1g	140.7 (16)	111.0 (13)	168.2 (16)
Ba4^vi—Ba1—Ba1gⁱ	93.8 (15)	76.1 (14)	108.2 (16)
Ba4^vi—Ba1—Ba1gⁱⁱ	49.4 (11)	38.9 (11)	66.0 (13)
Ba1g—Ba1—Ba1gⁱ	122.3 (14)	100.2 (10)	141.9 (17)
Ba1g—Ba1—Ba1gⁱⁱ	128.3 (14)	114.8 (12)	141.7 (15)
Ba1gⁱ—Ba1—Ba1gⁱⁱ	68.9 (10)	47.7 (11)	99.6 (12)
Ba1—Ba2—Ba2^vii	135.4 (14)	130.1 (15)	138.5 (15)
Ba1—Ba2—Ba2^viii	135.5 (14)	133.1 (13)	138.2 (14)
Ba1—Ba2—Ba3ⁱⁱⁱ	59.6 (12)	51.7 (12)	69.0 (14)
Ba1—Ba2—Ba3^iv	59.7 (12)	52.6 (11)	66.5 (14)
Ba1—Ba2—Ba4^v	60.2 (12)	53.5 (11)	67.4 (14)
Ba1—Ba2—Ba4^vi	60.2 (12)	54.6 (11)	65.3 (14)
Ba1—Ba2—Ba1gⁱⁱⁱ	108.2 (14)	101.2 (11)	116.4 (15)
Ba1—Ba2—Ba1g^iv	106.0 (13)	99.9 (10)	115.4 (16)
Ba1—Ba2—Ba1g^ix	111.1 (15)	99.2 (12)	118.8 (16)
Ba2^vii—Ba2—Ba2^viii	88.7 (16)	85.2 (16)	94.5 (19)
Ba2^vii—Ba2—Ba3ⁱⁱⁱ	83.7 (12)	74.9 (12)	93.8 (15)
Ba2^vii—Ba2—Ba3^iv	151 (2)	141 (2)	159 (2)
Ba2^vii—Ba2—Ba4^v	81.4 (12)	74.2 (11)	89.1 (11)
Ba2^vii—Ba2—Ba4^vi	145 (2)	140 (2)	151 (2)
Ba2^vii—Ba2—Ba1gⁱⁱⁱ	55.3 (11)	41.6 (9)	75.5 (13)
Ba2^vii—Ba2—Ba1g^iv	102.8 (14)	86.2 (15)	114.5 (12)
Ba2^vii—Ba2—Ba1g^ix	70.4 (13)	51.7 (10)	93.5 (15)
Ba2^viii—Ba2—Ba3ⁱⁱⁱ	150 (2)	138 (2)	157 (2)
Ba2^viii—Ba2—Ba3^iv	83.6 (12)	78.2 (12)	90.6 (11)
Ba2^viii—Ba2—Ba4^v	144 (2)	136.3 (19)	154 (2)
Ba2^viii—Ba2—Ba4^vi	81.6 (12)	76.6 (11)	87.6 (11)
Ba2^viii—Ba2—Ba1gⁱⁱⁱ	93.4 (14)	76.1 (16)	108.4 (14)
Ba2^viii—Ba2—Ba1g^iv	48.3 (10)	39.9 (9)	65.0 (13)
Ba2^viii—Ba2—Ba1g^ix	83.0 (14)	56.9 (12)	105.5 (17)
Ba3ⁱⁱⁱ—Ba2—Ba3^iv	88.8 (16)	84.0 (14)	96.0 (18)
Ba3ⁱⁱⁱ—Ba2—Ba4^v	61.8 (16)	55.2 (16)	68.3 (17)
Ba3ⁱⁱⁱ—Ba2—Ba4^vi	119.7 (19)	108.5 (15)	134 (2)
Ba3ⁱⁱⁱ—Ba2—Ba1gⁱⁱⁱ	104.3 (13)	83.1 (12)	125.7 (16)
Ba3ⁱⁱⁱ—Ba2—Ba1g^iv	159.0 (17)	149.6 (17)	172.8 (17)
Ba3ⁱⁱⁱ—Ba2—Ba1g^ix	68.0 (14)	44.8 (11)	92.2 (16)
Ba3^iv—Ba2—Ba4^v	119.6 (19)	108.5 (15)	133 (2)
Ba3^iv—Ba2—Ba4^vi	61.7 (16)	55.3 (16)	69.5 (17)
Ba3^iv—Ba2—Ba1gⁱⁱⁱ	152.8 (17)	131.4 (15)	170.0 (15)
Ba3^iv—Ba2—Ba1g^iv	92.7 (12)	77.7 (11)	117.4 (15)
Ba3^iv—Ba2—Ba1g^ix	81.0 (15)	58.7 (13)	96.5 (15)
Ba4^v—Ba2—Ba4^vi	87.0 (16)	79.7 (14)	97.8 (19)
Ba4^v—Ba2—Ba1gⁱⁱⁱ	54.3 (12)	39.6 (10)	72.6 (14)
Ba4^v—Ba2—Ba1g^iv	101.2 (14)	89.1 (15)	110.3 (16)
Ba4^v—Ba2—Ba1g^ix	123.4 (15)	94.7 (13)	148.7 (17)
Ba4^vi—Ba2—Ba1gⁱⁱⁱ	92.4 (15)	75.3 (14)	108.5 (16)
Ba4^vi—Ba2—Ba1g^iv	47.9 (11)	42.4 (10)	60.9 (14)
Ba4^vi—Ba2—Ba1g^ix	139.5 (16)	109.6 (13)	163.9 (16)
Ba1gⁱⁱⁱ—Ba2—Ba1g^iv	67.1 (10)	44.2 (10)	95.6 (11)
Ba1gⁱⁱⁱ—Ba2—Ba1g^ix	124.1 (13)	98.7 (9)	146.4 (17)
Ba1g^iv—Ba2—Ba1g^ix	129.4 (13)	116.0 (12)	154.3 (14)
Ba1^xiii—Ba3—Ba1^xiv	87.4 (17)	79.7 (16)	94.9 (19)
Ba1^xiii—Ba3—Ba2^xiii	62.3 (15)	51.2 (15)	70.9 (14)
Ba1^xiii—Ba3—Ba2^xiv	120.2 (19)	112.4 (18)	128 (2)
Ba1^xiii—Ba3—Ba4^x	81.8 (15)	78.2 (16)	86.2 (14)
Ba1^xiii—Ba3—Ba4^xi	145 (2)	132.9 (19)	156 (2)
Ba1^xiii—Ba3—Ba4^xii	60.4 (13)	55.2 (12)	64.9 (13)
Ba1^xiii—Ba3—Ba1g^xiii	53.6 (12)	44.1 (10)	74.4 (16)
Ba1^xiii—Ba3—Ba1g^xiv	102.1 (16)	84.6 (15)	117.7 (15)
Ba1^xiii—Ba3—Ba1g^xv	106.3 (14)	87.9 (9)	138.2 (17)
Ba1^xiii—Ba3—Ba1g^xvi	162.0 (19)	152.9 (19)	176 (2)
Ba1^xiv—Ba3—Ba2^xiii	119.9 (19)	111.7 (17)	128 (2)
Ba1^xiv—Ba3—Ba2^xiv	61.9 (15)	52.6 (15)	73.1 (15)
Ba1^xiv—Ba3—Ba4^x	145 (2)	130.9 (19)	161 (2)
Ba1^xiv—Ba3—Ba4^xi	81.0 (15)	74.5 (15)	86.8 (17)
Ba1^xiv—Ba3—Ba4^xii	60.5 (13)	54.1 (12)	66.1 (14)
Ba1^xiv—Ba3—Ba1g^xiii	92.5 (16)	69.1 (14)	107.1 (17)
Ba1^xiv—Ba3—Ba1g^xiv	46.5 (11)	40.4 (10)	58.7 (12)
Ba1^xiv—Ba3—Ba1g^xv	154.6 (18)	134.9 (17)	168.9 (13)
Ba1^xiv—Ba3—Ba1g^xvi	92.9 (12)	80.2 (10)	114.1 (14)
Ba2^xiii—Ba3—Ba2^xiv	88.9 (17)	82.9 (15)	94.2 (18)
Ba2^xiii—Ba3—Ba4^x	83.3 (15)	77.0 (15)	90.1 (14)
Ba2^xiii—Ba3—Ba4^xi	150 (2)	134 (2)	166 (3)
Ba2^xiii—Ba3—Ba4^xii	59.9 (13)	54.4 (10)	63.8 (13)
Ba2^xiii—Ba3—Ba1g^xiii	104.1 (14)	81.5 (14)	131.1 (17)
Ba2^xiii—Ba3—Ba1g^xiv	159.0 (19)	142.0 (18)	173 (2)
Ba2^xiii—Ba3—Ba1g^xv	56.8 (12)	41.1 (9)	82.3 (17)
Ba2^xiii—Ba3—Ba1g^xvi	104.8 (17)	82.6 (15)	127 (2)
Ba2^xiv—Ba3—Ba4^x	149 (2)	137 (2)	163 (2)
Ba2^xiv—Ba3—Ba4^xi	82.5 (15)	77.1 (14)	87.9 (18)
Ba2^xiv—Ba3—Ba4^xii	60.0 (13)	53.2 (12)	64.3 (13)
Ba2^xiv—Ba3—Ba1g^xiii	152.7 (19)	125.0 (17)	173 (2)
Ba2^xiv—Ba3—Ba1g^xiv	91.4 (12)	76.0 (9)	111.0 (15)
Ba2^xiv—Ba3—Ba1g^xv	95.4 (17)	80.9 (17)	110 (2)
Ba2^xiv—Ba3—Ba1g^xvi	49.2 (11)	40.9 (9)	62.5 (13)
Ba4^x—Ba3—Ba4^xi	88.6 (19)	84.6 (17)	91 (2)
Ba4^x—Ba3—Ba4^xii	135.6 (16)	133.6 (15)	138.7 (15)
Ba4^x—Ba3—Ba1g^xiii	55.6 (14)	39.3 (11)	74.0 (16)
Ba4^x—Ba3—Ba1g^xiv	103.8 (17)	81.5 (19)	121.1 (17)
Ba4^x—Ba3—Ba1g^xv	56.6 (14)	44.3 (12)	77.2 (16)
Ba4^x—Ba3—Ba1g^xvi	104.8 (17)	91.0 (18)	117.9 (14)
Ba4^xi—Ba3—Ba4^xii	134.9 (16)	132.3 (15)	136.3 (15)
Ba4^xi—Ba3—Ba1g^xiii	94.9 (17)	71.9 (18)	105.7 (16)
Ba4^xi—Ba3—Ba1g^xiv	48.5 (12)	41.2 (12)	55.8 (13)
Ba4^xi—Ba3—Ba1g^xv	95.5 (17)	78.1 (18)	112.4 (15)
Ba4^xi—Ba3—Ba1g^xvi	49.5 (12)	40.4 (11)	64.0 (13)
Ba4^xii—Ba3—Ba1g^xiii	107.6 (17)	103.2 (15)	113.5 (19)
Ba4^xii—Ba3—Ba1g^xiv	105.3 (15)	99.4 (12)	112.0 (18)
Ba4^xii—Ba3—Ba1g^xv	110.4 (18)	104.2 (14)	121 (2)
Ba4^xii—Ba3—Ba1g^xvi	107.1 (15)	102.2 (12)	112.2 (15)
Ba1g^xiii—Ba3—Ba1g^xiv	69.0 (12)	42.1 (10)	96.2 (11)
Ba1g^xiii—Ba3—Ba1g^xv	107.6 (13)	76.4 (8)	139 (2)
Ba1g^xiii—Ba3—Ba1g^xvi	139.9 (15)	121.4 (13)	151.7 (17)
Ba1g^xiv—Ba3—Ba1g^xv	140.2 (15)	122.6 (15)	150.7 (8)
Ba1g^xiv—Ba3—Ba1g^xvi	88.0 (9)	66.1 (6)	117.3 (14)
Ba1g^xv—Ba3—Ba1g^xvi	68.8 (12)	44.7 (11)	104.1 (14)
Ba1^v—Ba4—Ba1^vi	85.3 (16)	80.1 (14)	90.5 (17)
Ba1^v—Ba4—Ba2^v	60.9 (15)	51.5 (14)	69.8 (14)
Ba1^v—Ba4—Ba2^vi	116.6 (19)	111.6 (19)	122.8 (16)
Ba1^v—Ba4—Ba3^x	83.4 (15)	76.9 (18)	88.2 (15)
Ba1^v—Ba4—Ba3^xi	146 (2)	132.6 (19)	159 (2)
Ba1^v—Ba4—Ba3^xviii	58.6 (12)	54.1 (13)	63.9 (13)
Ba1^v—Ba4—Ba1g^xvii	67.0 (14)	44.8 (10)	91.4 (15)
Ba1^v—Ba4—Ba1g^xviii	124.7 (16)	103.3 (12)	155.7 (19)
Ba1^vi—Ba4—Ba2^v	116.3 (19)	110.1 (19)	122.9 (18)
Ba1^vi—Ba4—Ba2^vi	60.7 (15)	52.2 (14)	71.8 (15)
Ba1^vi—Ba4—Ba3^x	146 (2)	132 (3)	163 (2)
Ba1^vi—Ba4—Ba3^xi	82.6 (15)	76.4 (14)	88.3 (14)
Ba1^vi—Ba4—Ba3^xviii	58.7 (12)	55.0 (12)	62.3 (12)
Ba1^vi—Ba4—Ba1g^xvii	79.0 (15)	55.8 (12)	98.6 (19)
Ba1^vi—Ba4—Ba1g^xviii	139.7 (18)	110.7 (14)	168.5 (18)
Ba2^v—Ba4—Ba2^vi	87.1 (16)	79.0 (14)	95.5 (18)
Ba2^v—Ba4—Ba3^x	85.0 (15)	81.2 (15)	90.2 (14)
Ba2^v—Ba4—Ba3^xi	151 (2)	136.4 (19)	163 (2)
Ba2^v—Ba4—Ba3^xviii	58.2 (12)	53.9 (12)	62.1 (13)
Ba2^v—Ba4—Ba1g^xvii	122.0 (16)	95.5 (13)	144 (2)
Ba2^v—Ba4—Ba1g^xviii	70.6 (14)	50.8 (10)	99.2 (17)
Ba2^vi—Ba4—Ba3^x	151 (2)	139 (2)	160 (2)
Ba2^vi—Ba4—Ba3^xi	84.2 (15)	81.3 (14)	87.2 (15)
Ba2^vi—Ba4—Ba3^xviii	58.2 (12)	55.9 (12)	61.3 (13)
Ba2^vi—Ba4—Ba1g^xvii	137.7 (18)	106.1 (14)	156.6 (18)
Ba2^vi—Ba4—Ba1g^xviii	81.8 (16)	59.5 (13)	102.5 (14)
Ba3^x—Ba4—Ba3^xi	88.6 (18)	84.6 (17)	91 (2)
Ba3^x—Ba4—Ba3^xviii	135.6 (16)	133.6 (15)	138.7 (15)
Ba3^x—Ba4—Ba1g^xvii	68.2 (15)	46.0 (12)	89.4 (16)
Ba3^x—Ba4—Ba1g^xviii	69.6 (15)	49.6 (13)	99 (2)
Ba3^xi—Ba4—Ba3^xviii	134.9 (16)	132.3 (15)	136.3 (17)
Ba3^xi—Ba4—Ba1g^xvii	80.6 (17)	57.8 (14)	94.0 (17)
Ba3^xi—Ba4—Ba1g^xviii	81.3 (17)	63.2 (13)	101.8 (18)
Ba3^xviii—Ba4—Ba1g^xvii	109.5 (19)	107 (2)	113 (2)
Ba3^xviii—Ba4—Ba1g^xviii	112.2 (19)	108.7 (18)	117 (2)
Ba1g^xvii—Ba4—Ba1g^xviii	125.2 (16)	100.4 (11)	140 (2)
Ba1—Ba1g—Ba1ⁱ	56.4 (11)	43.9 (10)	68.6 (12)
Ba1—Ba1g—Ba1ⁱⁱ	50.1 (11)	36.7 (9)	60.6 (12)
Ba1—Ba1g—Ba2^xiii	127.6 (13)	100.9 (11)	144.2 (15)
Ba1—Ba1g—Ba2^xiv	113.6 (12)	81.7 (8)	139.3 (14)
Ba1—Ba1g—Ba2^xxi	148.5 (15)	108.5 (11)	177.9 (16)
Ba1—Ba1g—Ba3ⁱⁱⁱ	56.9 (13)	47.1 (12)	63.5 (14)
Ba1—Ba1g—Ba3^iv	50.8 (13)	35.9 (10)	62.9 (13)
Ba1—Ba1g—Ba3^xv	128.4 (15)	98.8 (13)	143.7 (16)
Ba1—Ba1g—Ba3^xvi	112.6 (14)	81.5 (11)	137.7 (16)
Ba1—Ba1g—Ba4^xxii	86.6 (16)	76.6 (12)	98.3 (16)
Ba1—Ba1g—Ba4^xii	84.7 (16)	68.7 (13)	90.6 (17)
Ba1—Ba1g—Ba1g^xix	99.2 (10)	69.4 (8)	123.5 (8)
Ba1—Ba1g—Ba1g^xx	80.7 (10)	53.2 (7)	107.5 (9)
Ba1ⁱ—Ba1g—Ba1ⁱⁱ	68.8 (8)	59.5 (9)	77.4 (8)
Ba1ⁱ—Ba1g—Ba2^xiii	124.4 (13)	84.6 (9)	173.1 (15)
Ba1ⁱ—Ba1g—Ba2^xiv	159.3 (12)	130.2 (12)	179.1 (12)
Ba1ⁱ—Ba1g—Ba2^xxi	127.6 (13)	99.3 (11)	147.4 (14)
Ba1ⁱ—Ba1g—Ba3ⁱⁱⁱ	76.1 (14)	60.1 (9)	91.2 (17)
Ba1ⁱ—Ba1g—Ba3^iv	106.9 (13)	92.3 (13)	118.2 (13)
Ba1ⁱ—Ba1g—Ba3^xv	77.0 (15)	55.0 (11)	102.3 (18)
Ba1ⁱ—Ba1g—Ba3^xvi	106.6 (12)	98.1 (13)	114.6 (11)
Ba1ⁱ—Ba1g—Ba4^xxii	57.3 (13)	44.0 (10)	63.4 (13)
Ba1ⁱ—Ba1g—Ba4^xii	127.0 (15)	99.2 (13)	142.9 (16)
Ba1ⁱ—Ba1g—Ba1g^xix	62.2 (8)	41.0 (6)	87.0 (11)
Ba1ⁱ—Ba1g—Ba1g^xx	117.7 (9)	94.2 (10)	134.3 (9)
Ba1ⁱⁱ—Ba1g—Ba2^xiii	157.4 (12)	126.9 (11)	176.9 (12)
Ba1ⁱⁱ—Ba1g—Ba2^xiv	99.6 (11)	70.7 (7)	144.7 (16)
Ba1ⁱⁱ—Ba1g—Ba2^xxi	112.3 (12)	83.7 (9)	134.5 (14)
Ba1ⁱⁱ—Ba1g—Ba3ⁱⁱⁱ	106.7 (13)	88.6 (11)	114.9 (14)
Ba1ⁱⁱ—Ba1g—Ba3^iv	65.1 (11)	46.4 (8)	90.3 (16)
Ba1ⁱⁱ—Ba1g—Ba3^xv	106.2 (11)	96.0 (12)	112.9 (12)
Ba1ⁱⁱ—Ba1g—Ba3^xvi	64.1 (13)	49.0 (10)	79.5 (16)
Ba1ⁱⁱ—Ba1g—Ba4^xxii	51.5 (12)	41.8 (9)	61.8 (13)
Ba1ⁱⁱ—Ba1g—Ba4^xii	113.7 (14)	80.4 (10)	143.5 (17)
Ba1ⁱⁱ—Ba1g—Ba1g^xix	131.0 (8)	105.4 (9)	146.5 (8)
Ba1ⁱⁱ—Ba1g—Ba1g^xx	49.0 (7)	34.7 (5)	68.5 (9)
Ba2^xiii—Ba1g—Ba2^xiv	66.9 (7)	56.1 (7)	73.3 (7)
Ba2^xiii—Ba1g—Ba2^xxi	54.4 (11)	44.6 (11)	60.3 (11)
Ba2^xiii—Ba1g—Ba3ⁱⁱⁱ	75.0 (14)	55.7 (11)	94.7 (17)
Ba2^xiii—Ba1g—Ba3^iv	104.9 (12)	89.9 (12)	114.4 (12)
Ba2^xiii—Ba1g—Ba3^xv	73.6 (13)	54.9 (9)	84.8 (15)
Ba2^xiii—Ba1g—Ba3^xvi	103.8 (13)	88.6 (12)	112.9 (13)
Ba2^xiii—Ba1g—Ba4^xxii	124.8 (15)	99.1 (12)	142.8 (17)
Ba2^xiii—Ba1g—Ba4^xii	55.2 (13)	41.2 (10)	65.2 (14)
Ba2^xiii—Ba1g—Ba1g^xix	62.3 (8)	43.4 (6)	86.5 (9)
Ba2^xiii—Ba1g—Ba1g^xx	117.6 (9)	92.1 (8)	142.8 (8)
Ba2^xiv—Ba1g—Ba2^xxi	48.7 (11)	32.2 (9)	65.0 (11)
Ba2^xiv—Ba1g—Ba3ⁱⁱⁱ	104.9 (11)	88.2 (11)	114.5 (11)
Ba2^xiv—Ba1g—Ba3^iv	64.1 (12)	47.7 (9)	81.0 (16)
Ba2^xiv—Ba1g—Ba3^xv	103.6 (13)	84.5 (12)	115.2 (13)
Ba2^xiv—Ba1g—Ba3^xvi	63.1 (11)	43.9 (8)	89.0 (15)
Ba2^xiv—Ba1g—Ba4^xxii	111.7 (14)	82.8 (10)	141.1 (15)
Ba2^xiv—Ba1g—Ba4^xii	50.3 (12)	35.1 (8)	61.9 (14)
Ba2^xiv—Ba1g—Ba1g^xix	129.2 (8)	109.7 (10)	142.9 (6)
Ba2^xiv—Ba1g—Ba1g^xx	50.7 (7)	36.0 (5)	76.6 (10)
Ba2^xxi—Ba1g—Ba3ⁱⁱⁱ	124.7 (15)	99.3 (13)	144.4 (16)
Ba2^xxi—Ba1g—Ba3^iv	111.4 (14)	78.7 (11)	139.2 (15)
Ba2^xxi—Ba1g—Ba3^xv	55.2 (13)	45.3 (12)	66.5 (14)
Ba2^xxi—Ba1g—Ba3^xvi	49.7 (13)	36.8 (10)	64.2 (13)
Ba2^xxi—Ba1g—Ba4^xxii	83.0 (16)	71.3 (13)	92.2 (18)
Ba2^xxi—Ba1g—Ba4^xii	83.2 (15)	64.1 (13)	96.0 (17)
Ba2^xxi—Ba1g—Ba1g^xix	98.9 (9)	68.0 (8)	126.8 (8)
Ba2^xxi—Ba1g—Ba1g^xx	80.9 (9)	55.5 (7)	115.0 (10)
Ba3ⁱⁱⁱ—Ba1g—Ba3^iv	68.8 (9)	53.8 (8)	76.6 (8)
Ba3ⁱⁱⁱ—Ba1g—Ba3^xv	123.3 (14)	84.5 (11)	173.6 (18)
Ba3ⁱⁱⁱ—Ba1g—Ba3^xvi	157.3 (13)	120.6 (11)	178.6 (15)
Ba3ⁱⁱⁱ—Ba1g—Ba4^xxii	129.2 (15)	102.6 (13)	144.3 (17)
Ba3ⁱⁱⁱ—Ba1g—Ba4^xii	54.8 (13)	41.3 (13)	63.4 (13)
Ba3ⁱⁱⁱ—Ba1g—Ba1g^xix	61.5 (9)	44.9 (8)	86.8 (9)
Ba3ⁱⁱⁱ—Ba1g—Ba1g^xx	118.4 (9)	87.2 (9)	137.3 (9)
Ba3^iv—Ba1g—Ba3^xv	157.7 (13)	123.9 (11)	178.1 (14)
Ba3^iv—Ba1g—Ba3^xvi	97.9 (11)	66.4 (8)	140.6 (15)
Ba3^iv—Ba1g—Ba4^xxii	115.1 (14)	85.2 (9)	144.7 (17)
Ba3^iv—Ba1g—Ba4^xii	50.2 (13)	35.5 (12)	61.3 (12)
Ba3^iv—Ba1g—Ba1g^xix	130.2 (8)	111.1 (9)	142.5 (6)
Ba3^iv—Ba1g—Ba1g^xx	49.7 (8)	32.3 (5)	71.4 (9)
Ba3^xv—Ba1g—Ba3^xvi	68.7 (9)	57.9 (10)	74.0 (10)
Ba3^xv—Ba1g—Ba4^xxii	55.1 (13)	43.9 (12)	66.1 (14)
Ba3^xv—Ba1g—Ba4^xii	124.8 (16)	95.5 (12)	142.4 (17)
Ba3^xv—Ba1g—Ba1g^xix	62.8 (9)	39.2 (7)	93.6 (11)
Ba3^xv—Ba1g—Ba1g^xx	117.1 (9)	91.9 (10)	138.5 (8)
Ba3^xvi—Ba1g—Ba4^xxii	49.9 (13)	39.1 (11)	58.6 (12)
Ba3^xvi—Ba1g—Ba4^xii	111.8 (14)	76.3 (11)	143.2 (18)
Ba3^xvi—Ba1g—Ba1g^xix	131.4 (8)	108.2 (9)	152.2 (8)
Ba3^xvi—Ba1g—Ba1g^xx	48.4 (8)	33.6 (8)	69.3 (9)
Ba4^xxii—Ba1g—Ba4^xii	148.8 (16)	110.8 (12)	176.9 (17)
Ba4^xxii—Ba1g—Ba1g^xix	99.3 (10)	66.6 (8)	127.2 (9)
Ba4^xxii—Ba1g—Ba1g^xx	80.7 (10)	58.4 (8)	107.8 (9)
Ba4^xii—Ba1g—Ba1g^xix	97.6 (10)	67.6 (10)	122.4 (8)
Ba4^xii—Ba1g—Ba1g^xx	82.3 (10)	52.7 (7)	118.4 (10)
Ba1g^xix—Ba1g—Ba1g^xx	176.0 (4)	173.2 (4)	179.4 (5)

Symmetry codes: (i) −x₁, −x₂, −x₃, −x₄; (ii) −x₁, −x₂, −x₃+1, −x₄; (iii) x₁−1/2, −x₂+1/2, −x₃, −x₄; (iv) x₁−1/2, −x₂+1/2, −x₃+1, −x₄; (v) −x₁+1, −x₂+1, −x₃, −x₄; (vi) −x₁+1, −x₂+1, −x₃+1, −x₄; (vii) −x₁, −x₂+1, −x₃, −x₄; (viii) −x₁, −x₂+1, −x₃+1, −x₄; (ix) −x₁+1/2, x₂+1/2, x₃, x₄; (x) −x₁+2, −x₂+1, −x₃, −x₄; (xi) −x₁+2, −x₂+1, −x₃+1, −x₄; (xii) −x₁+3/2, x₂−1/2, x₃, x₄; (xiii) x₁+1/2, −x₂+1/2, −x₃, −x₄; (xiv) x₁+1/2, −x₂+1/2, −x₃+1, −x₄; (xv) −x₁+1, −x₂, −x₃, −x₄; (xvi) −x₁+1, −x₂, −x₃+1, −x₄; (xvii) x₁+1, x₂+1, x₃, x₄; (xviii) −x₁+3/2, x₂+1/2, x₃, x₄; (xix) x₁, x₂, x₃−1, x₄; (xx) x₁, x₂, x₃+1, x₄; (xxi) −x₁+1/2, x₂−1/2, x₃, x₄; (xxii) x₁−1, x₂−1, x₃, x₄.

(VI) BaIVb at high pressure of 19.6 GPa top

Crystal data top

Ba	F(000) = 1120
M_r = 137.3	Pressure measurement is of 19.0 GPa
Monoclinic, P21/b(0βγ)00†	D_x = 6.023 Mg m⁻³
q = 0.107000b* + 1.361000c*	Synchrotron radiation, λ = 0.4151 Å
a = 11.439 (3) Å	Cell parameters from 241 reflections
b = 11.530 (7) Å	θ = 5.6–19.0°
c = 4.5937 (14) Å	µ = 6.04 mm⁻¹
β = 90°	T = 293 K
V = 605.9 (4) Å³	Isometric
Z = 16	0.02 × 0.02 × 0.01 × 0.02 (radius) mm

† Symmetry operations: (1) x₁, x₂, x₃, x₄; (2) x₁+1/2, −x₂+1/2, −x₃, −x₄; (3) −x₁, −x₂, −x₃, −x₄; (4) −x₁+1/2, x₂+1/2, x₃, x₄.

Data collection top

MAR-CrysAlisPro-abstract goniometer: imported MAR images diffractometer	9728 independent reflections
Radiation source: synchrotron	643 reflections with I > 2σ(I)
Synchrotron monochromator	R_int = 0.082
π scans	θ_max = 21.4°, θ_min = 3.0°
Absorption correction: multi-scan CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	h = −13→17
T_min = 0.521, T_max = 1.000	k = −17→14
15944 measured reflections	l = −9→9

Refinement top

Refinement on F	0 restraints
R[F² > 2σ(F²)] = 0.097	0 constraints
wR(F²) = 0.067	Weighting scheme based on measured s.u.'s
S = 1.26	(Δ/σ)_max = 0.048
643 reflections	Δρ_max = 2.27 e Å⁻³
73 parameters	Δρ_min = −2.14 e Å⁻³

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ba1	0.0008 (8)	0.10107 (18)	0.2505 (16)	0.0217 (12)
Ba2	0.0008 (8)	0.39893 (18)	0.2505 (16)	0.0217 (12)
Ba3	0.6489 (2)	0.2544 (16)	0.2507 (2)	0.0278 (18)
Ba4	0.1489 (2)	0.7544 (16)	0.2507 (2)	0.0278 (18)
Ba1g	0.2539 (13)	0.0049 (10)	0.144 (2)	0.0120 (17)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba1	0.021 (3)	0.0336 (17)	0.010596	0.003434	0.000949	−0.00002
Ba2	0.021 (3)	0.0336 (17)	0.010596	−0.003434	0.000949	0.00002
Ba3	0.029 (3)	0.031 (4)	0.0230 (11)	0.012 (5)	0.021 (3)	0.0027 (18)
Ba4	0.029 (3)	0.031 (4)	0.0230 (11)	0.012 (5)	0.021 (3)	0.0027 (18)

Geometric parameters (Å, º) top

	Average	Minimum	Maximum
Ba1—Ba1ⁱ	3.28 (5)	3.17 (6)	3.43 (6)
Ba1—Ba1ⁱⁱ	3.28 (5)	3.03 (6)	3.47 (6)
Ba1—Ba2	3.43 (7)	3.36 (8)	3.53 (8)
Ba1—Ba3ⁱⁱⁱ	3.31 (6)	3.12 (7)	3.62 (7)
Ba1—Ba3^iv	3.30 (6)	3.22 (7)	3.38 (7)
Ba1—Ba4^v	3.32 (6)	3.18 (7)	3.46 (7)
Ba1—Ba4^vi	3.31 (6)	3.16 (7)	3.46 (7)
Ba1—Ba1g	3.26 (8)	2.94 (10)	3.83 (10)
Ba1—Ba1gⁱ	3.73 (8)	2.96 (9)	4.81 (9)
Ba1—Ba1gⁱⁱ	4.29 (7)	3.16 (8)	5.37 (8)
Ba2—Ba2^vii	3.28 (5)	3.14 (6)	3.47 (6)
Ba2—Ba2^viii	3.28 (5)	3.07 (6)	3.42 (6)
Ba2—Ba3ⁱⁱⁱ	3.36 (6)	3.19 (7)	3.59 (7)
Ba2—Ba3^iv	3.36 (6)	3.22 (7)	3.49 (7)
Ba2—Ba4^v	3.37 (6)	3.28 (7)	3.48 (7)
Ba2—Ba4^vi	3.37 (6)	3.16 (7)	3.51 (7)
Ba2—Ba1gⁱⁱⁱ	3.63 (7)	3.14 (9)	4.48 (9)
Ba2—Ba1g^iv	4.18 (7)	2.90 (8)	5.44 (8)
Ba2—Ba1g^ix	3.23 (8)	2.86 (10)	3.80 (10)
Ba3—Ba4^x	3.27 (6)	3.18 (6)	3.39 (6)
Ba3—Ba4^xi	3.26 (6)	3.09 (6)	3.39 (6)
Ba3—Ba4^xii	3.40 (6)	3.23 (7)	3.61 (7)
Ba3—Ba1g^xiii	3.63 (8)	2.96 (10)	4.62 (10)
Ba3—Ba1g^xiv	4.16 (7)	2.97 (9)	5.43 (9)
Ba3—Ba1g^xv	3.75 (8)	2.95 (9)	4.81 (9)
Ba4—Ba1g^xvi	3.30 (8)	3.05 (10)	3.68 (10)
Ba4—Ba1g^xvii	3.24 (8)	2.72 (11)	3.95 (11)
Ba1g—Ba1g^xviii	4.61 (5)	2.96 (5)	7.16 (5)
Ba1g—Ba1g^xix	4.60 (5)	2.96 (5)	7.16 (5)

Ba1ⁱ—Ba1—Ba1ⁱⁱ	88.9 (15)	87.3 (15)	90.7 (17)
Ba1ⁱ—Ba1—Ba2	135.2 (10)	132.9 (10)	137.0 (10)
Ba1ⁱ—Ba1—Ba3ⁱⁱⁱ	82.7 (10)	78.2 (9)	88.0 (10)
Ba1ⁱ—Ba1—Ba3^iv	148.2 (18)	139.4 (17)	154.2 (18)
Ba1ⁱ—Ba1—Ba4^v	82.3 (10)	80.0 (9)	84.4 (9)
Ba1ⁱ—Ba1—Ba4^vi	147.2 (18)	138.9 (17)	154.6 (19)
Ba1ⁱ—Ba1—Ba1g	70.1 (15)	47.7 (13)	93.8 (17)
Ba1ⁱ—Ba1—Ba1gⁱ	54.9 (14)	44.7 (12)	73.2 (15)
Ba1ⁱ—Ba1—Ba1gⁱⁱ	103.3 (15)	87.1 (16)	120.7 (13)
Ba1ⁱⁱ—Ba1—Ba2	135.4 (10)	133.3 (10)	137.4 (11)
Ba1ⁱⁱ—Ba1—Ba3ⁱⁱⁱ	148.2 (18)	140.5 (16)	158.0 (17)
Ba1ⁱⁱ—Ba1—Ba3^iv	82.8 (10)	79.2 (10)	88.2 (9)
Ba1ⁱⁱ—Ba1—Ba4^v	147.1 (18)	138.9 (16)	156.7 (17)
Ba1ⁱⁱ—Ba1—Ba4^vi	82.5 (10)	77.1 (10)	89.8 (10)
Ba1ⁱⁱ—Ba1—Ba1g	81.9 (15)	59.8 (14)	98.5 (17)
Ba1ⁱⁱ—Ba1—Ba1gⁱ	95.0 (15)	81.0 (16)	107.8 (14)
Ba1ⁱⁱ—Ba1—Ba1gⁱⁱ	48.8 (13)	40.7 (11)	64.8 (15)
Ba2—Ba1—Ba3ⁱⁱⁱ	59.8 (10)	57.7 (10)	61.9 (11)
Ba2—Ba1—Ba3^iv	59.7 (10)	57.5 (11)	61.7 (11)
Ba2—Ba1—Ba4^v	59.9 (10)	58.8 (9)	60.8 (12)
Ba2—Ba1—Ba4^vi	59.8 (10)	56.6 (11)	61.8 (10)
Ba2—Ba1—Ba1g	109.8 (18)	104.8 (18)	115.5 (17)
Ba2—Ba1—Ba1gⁱ	109.2 (16)	105.9 (19)	112.3 (18)
Ba2—Ba1—Ba1gⁱⁱ	107.2 (14)	100.0 (12)	116.0 (18)
Ba3ⁱⁱⁱ—Ba1—Ba3^iv	88.1 (14)	83.2 (13)	91.6 (15)
Ba3ⁱⁱⁱ—Ba1—Ba4^v	61.9 (13)	56.6 (13)	66.9 (13)
Ba3ⁱⁱⁱ—Ba1—Ba4^vi	119.4 (18)	117.4 (19)	121.9 (17)
Ba3ⁱⁱⁱ—Ba1—Ba1g	67.1 (15)	51.6 (13)	83.0 (14)
Ba3ⁱⁱⁱ—Ba1—Ba1gⁱ	104.6 (12)	89.4 (11)	123.0 (13)
Ba3ⁱⁱⁱ—Ba1—Ba1gⁱⁱ	160.6 (17)	146.7 (14)	166.6 (19)
Ba3^iv—Ba1—Ba4^v	119.4 (18)	117.2 (16)	122.1 (15)
Ba3^iv—Ba1—Ba4^vi	61.9 (13)	57.5 (13)	66.7 (14)
Ba3^iv—Ba1—Ba1g	78.8 (16)	52.0 (14)	99.5 (16)
Ba3^iv—Ba1—Ba1gⁱ	155.7 (17)	139.8 (15)	168.8 (17)
Ba3^iv—Ba1—Ba1gⁱⁱ	93.9 (11)	76.2 (11)	121.1 (11)
Ba4^v—Ba1—Ba4^vi	87.7 (14)	83.0 (14)	91.0 (14)
Ba4^v—Ba1—Ba1g	123.2 (13)	98.7 (12)	144.9 (17)
Ba4^v—Ba1—Ba1gⁱ	55.3 (14)	47.5 (12)	69.4 (15)
Ba4^v—Ba1—Ba1gⁱⁱ	103.3 (15)	91.4 (15)	113.5 (16)
Ba4^vi—Ba1—Ba1g	138.6 (15)	111.4 (12)	159.8 (17)
Ba4^vi—Ba1—Ba1gⁱ	94.7 (16)	78.7 (16)	112.6 (17)
Ba4^vi—Ba1—Ba1gⁱⁱ	49.3 (13)	39.0 (12)	65.5 (15)
Ba1g—Ba1—Ba1gⁱ	123.7 (18)	103.6 (14)	144 (2)
Ba1g—Ba1—Ba1gⁱⁱ	128.9 (17)	112.0 (13)	144 (2)
Ba1gⁱ—Ba1—Ba1gⁱⁱ	68.5 (13)	49.3 (12)	100.4 (14)
Ba1—Ba2—Ba2^vii	135.3 (12)	133.4 (11)	137.1 (13)
Ba1—Ba2—Ba2^viii	135.3 (12)	133.3 (11)	137.7 (13)
Ba1—Ba2—Ba3ⁱⁱⁱ	58.2 (10)	56.2 (10)	61.9 (11)
Ba1—Ba2—Ba3^iv	58.2 (10)	57.4 (11)	59.6 (11)
Ba1—Ba2—Ba4^v	58.4 (10)	56.5 (11)	60.1 (11)
Ba1—Ba2—Ba4^vi	58.3 (10)	55.5 (10)	60.1 (11)
Ba1—Ba2—Ba1gⁱⁱⁱ	108.3 (16)	99.9 (14)	118.6 (19)
Ba1—Ba2—Ba1g^iv	105.5 (14)	100.7 (12)	108.4 (18)
Ba1—Ba2—Ba1g^ix	112.5 (19)	103.0 (17)	122 (2)
Ba2^vii—Ba2—Ba2^viii	89.0 (15)	87.4 (15)	90.8 (16)
Ba2^vii—Ba2—Ba3ⁱⁱⁱ	84.0 (9)	78.0 (9)	90.4 (10)
Ba2^vii—Ba2—Ba3^iv	149.0 (18)	140.3 (17)	155.8 (18)
Ba2^vii—Ba2—Ba4^v	83.7 (10)	80.5 (9)	87.5 (10)
Ba2^vii—Ba2—Ba4^vi	148.1 (18)	140.0 (17)	157 (2)
Ba2^vii—Ba2—Ba1gⁱⁱⁱ	55.4 (14)	46.8 (13)	70.1 (14)
Ba2^vii—Ba2—Ba1g^iv	105.1 (16)	93.9 (18)	115.8 (14)
Ba2^vii—Ba2—Ba1g^ix	68.1 (15)	51.4 (13)	86.6 (17)
Ba2^viii—Ba2—Ba3ⁱⁱⁱ	149.1 (18)	139.5 (16)	157.8 (17)
Ba2^viii—Ba2—Ba3^iv	84.1 (10)	81.7 (9)	86.9 (10)
Ba2^viii—Ba2—Ba4^v	148.1 (18)	140.1 (16)	154.9 (17)
Ba2^viii—Ba2—Ba4^vi	83.9 (10)	78.9 (9)	91.4 (10)
Ba2^viii—Ba2—Ba1gⁱⁱⁱ	96.5 (16)	79.8 (15)	112.0 (15)
Ba2^viii—Ba2—Ba1g^iv	49.4 (13)	38.9 (12)	68.6 (16)
Ba2^viii—Ba2—Ba1g^ix	80.1 (16)	53.2 (15)	99.3 (15)
Ba3ⁱⁱⁱ—Ba2—Ba3^iv	86.3 (14)	82.0 (12)	90.1 (14)
Ba3ⁱⁱⁱ—Ba2—Ba4^v	60.8 (13)	56.7 (13)	64.3 (13)
Ba3ⁱⁱⁱ—Ba2—Ba4^vi	116.4 (17)	114.9 (13)	117.8 (17)
Ba3ⁱⁱⁱ—Ba2—Ba1gⁱⁱⁱ	103.7 (12)	85.4 (11)	124.3 (12)
Ba3ⁱⁱⁱ—Ba2—Ba1g^iv	158.8 (18)	147.1 (16)	165.6 (16)
Ba3ⁱⁱⁱ—Ba2—Ba1g^ix	69.9 (15)	49.7 (13)	91.9 (18)
Ba3^iv—Ba2—Ba4^v	116.4 (17)	115.1 (18)	117.8 (18)
Ba3^iv—Ba2—Ba4^vi	60.9 (13)	56.3 (12)	67.5 (14)
Ba3^iv—Ba2—Ba1gⁱⁱⁱ	153.7 (18)	142.2 (15)	163 (2)
Ba3^iv—Ba2—Ba1g^iv	92.9 (12)	78.1 (10)	118.7 (13)
Ba3^iv—Ba2—Ba1g^ix	81.9 (16)	61.9 (14)	97.6 (16)
Ba4^v—Ba2—Ba4^vi	86.0 (14)	82.1 (14)	88.8 (15)
Ba4^v—Ba2—Ba1gⁱⁱⁱ	55.2 (14)	43.0 (13)	73.9 (15)
Ba4^v—Ba2—Ba1g^iv	103.3 (16)	88.2 (16)	115.1 (16)
Ba4^v—Ba2—Ba1g^ix	124.4 (13)	95.9 (12)	154.9 (17)
Ba4^vi—Ba2—Ba1gⁱⁱⁱ	95.2 (16)	76.4 (16)	111.3 (17)
Ba4^vi—Ba2—Ba1g^iv	49.0 (13)	41.9 (14)	61.0 (16)
Ba4^vi—Ba2—Ba1g^ix	139.5 (15)	113.1 (11)	158.7 (18)
Ba1gⁱⁱⁱ—Ba2—Ba1g^iv	70.6 (13)	47.0 (11)	100.1 (14)
Ba1gⁱⁱⁱ—Ba2—Ba1g^ix	121.1 (18)	103.5 (14)	139 (2)
Ba1g^iv—Ba2—Ba1g^ix	128.1 (18)	107.8 (16)	148.6 (19)
Ba1^xiii—Ba3—Ba1^xiv	88.1 (15)	81.5 (14)	93.4 (15)
Ba1^xiii—Ba3—Ba2^xiii	62.0 (14)	58.5 (14)	65.1 (15)
Ba1^xiii—Ba3—Ba2^xiv	118.9 (16)	110.0 (16)	125.3 (14)
Ba1^xiii—Ba3—Ba4^x	83.5 (12)	81.6 (15)	86.2 (13)
Ba1^xiii—Ba3—Ba4^xi	150 (2)	147 (2)	155 (2)
Ba1^xiii—Ba3—Ba4^xii	59.3 (11)	55.0 (11)	63.2 (11)
Ba1^xiii—Ba3—Ba1g^xiii	56.2 (16)	45.4 (14)	72.6 (17)
Ba1^xiii—Ba3—Ba1g^xiv	105.4 (18)	92.4 (19)	114.8 (16)
Ba1^xiii—Ba3—Ba1g^xv	104.2 (14)	87.2 (11)	125.2 (16)
Ba1^xiv—Ba3—Ba2^xiii	118.9 (16)	111.2 (16)	124.7 (14)
Ba1^xiv—Ba3—Ba2^xiv	62.1 (14)	60.0 (13)	65.1 (15)
Ba1^xiv—Ba3—Ba4^x	150 (2)	148 (2)	152.7 (19)
Ba1^xiv—Ba3—Ba4^xi	83.8 (13)	80.2 (13)	88.3 (12)
Ba1^xiv—Ba3—Ba4^xii	59.2 (11)	54.2 (10)	62.3 (12)
Ba1^xiv—Ba3—Ba1g^xiii	96.5 (18)	79.1 (16)	109.5 (16)
Ba1^xiv—Ba3—Ba1g^xiv	49.7 (15)	43.0 (12)	64.8 (18)
Ba1^xiv—Ba3—Ba1g^xv	152.8 (19)	134.2 (17)	163 (2)
Ba2^xiii—Ba3—Ba2^xiv	86.4 (15)	78.3 (13)	92.5 (15)
Ba2^xiii—Ba3—Ba4^x	81.7 (13)	79.2 (16)	84.6 (12)
Ba2^xiii—Ba3—Ba4^xi	145 (2)	143 (2)	150 (3)
Ba2^xiii—Ba3—Ba4^xii	59.8 (11)	56.4 (11)	63.3 (11)
Ba2^xiii—Ba3—Ba1g^xiii	104.8 (14)	83.0 (13)	129.9 (15)
Ba2^xiii—Ba3—Ba1g^xiv	163.2 (19)	153 (2)	171 (2)
Ba2^xiii—Ba3—Ba1g^xv	53.6 (15)	42.7 (14)	70.6 (17)
Ba2^xiv—Ba3—Ba4^x	145 (2)	142.5 (19)	149 (3)
Ba2^xiv—Ba3—Ba4^xi	82.0 (13)	78.4 (13)	87.0 (16)
Ba2^xiv—Ba3—Ba4^xii	59.7 (11)	55.2 (10)	63.2 (12)
Ba2^xiv—Ba3—Ba1g^xiii	156.0 (19)	136.7 (16)	170 (2)
Ba2^xiv—Ba3—Ba1g^xiv	93.6 (13)	78.1 (10)	117.3 (16)
Ba2^xiv—Ba3—Ba1g^xv	92.5 (18)	76.8 (16)	105.2 (19)
Ba4^x—Ba3—Ba4^xi	89.6 (15)	86.1 (15)	94.6 (17)
Ba4^x—Ba3—Ba4^xii	135.1 (13)	132.0 (13)	137.6 (14)
Ba4^x—Ba3—Ba1g^xiii	55.8 (16)	42.2 (13)	73.8 (17)
Ba4^x—Ba3—Ba1g^xiv	105.7 (18)	90 (2)	114.9 (16)
Ba4^x—Ba3—Ba1g^xv	55.2 (16)	45.0 (14)	67.1 (16)
Ba4^xi—Ba3—Ba4^xii	135.2 (14)	133.1 (14)	137.1 (13)
Ba4^xi—Ba3—Ba1g^xiii	97.3 (19)	78.3 (19)	111.7 (17)
Ba4^xi—Ba3—Ba1g^xiv	49.6 (15)	42.4 (16)	62.9 (18)
Ba4^xi—Ba3—Ba1g^xv	94.9 (18)	76 (2)	111.7 (17)
Ba4^xii—Ba3—Ba1g^xiii	110 (2)	104 (2)	115 (2)
Ba4^xii—Ba3—Ba1g^xiv	107.3 (18)	102.6 (15)	115 (2)
Ba4^xii—Ba3—Ba1g^xv	108 (2)	100.6 (15)	114 (2)
Ba1g^xiii—Ba3—Ba1g^xiv	70.9 (14)	47.0 (12)	95.8 (16)
Ba1g^xiii—Ba3—Ba1g^xv	106.9 (17)	75.6 (11)	135 (2)
Ba1g^xiv—Ba3—Ba1g^xv	141 (2)	126 (2)	153.7 (18)
Ba1^v—Ba4—Ba1^vi	87.7 (15)	81.5 (14)	94.4 (16)
Ba1^v—Ba4—Ba2^v	61.7 (14)	60.2 (14)	62.9 (14)
Ba1^v—Ba4—Ba2^vi	118.3 (16)	111.3 (17)	124.7 (17)
Ba1^v—Ba4—Ba3^x	83.8 (12)	77.5 (15)	88.3 (14)
Ba1^v—Ba4—Ba3^xi	150 (2)	146 (2)	154 (2)
Ba1^v—Ba4—Ba3^xvii	58.9 (11)	55.5 (11)	63.5 (10)
Ba1^v—Ba4—Ba1g^xvi	68.8 (17)	51.2 (15)	88.9 (18)
Ba1^v—Ba4—Ba1g^xvii	123.3 (16)	99.2 (12)	149 (2)
Ba1^vi—Ba4—Ba2^v	118.3 (16)	112.8 (16)	124.1 (18)
Ba1^vi—Ba4—Ba2^vi	61.9 (14)	58.7 (13)	66.4 (15)
Ba1^vi—Ba4—Ba3^x	150 (2)	147 (3)	152 (2)
Ba1^vi—Ba4—Ba3^xi	84.0 (13)	80.4 (13)	88.2 (12)
Ba1^vi—Ba4—Ba3^xvii	58.9 (11)	54.7 (10)	62.2 (12)
Ba1^vi—Ba4—Ba1g^xvi	81.0 (18)	58.0 (16)	102.6 (19)
Ba1^vi—Ba4—Ba1g^xvii	137.6 (18)	111.1 (14)	157.4 (19)
Ba2^v—Ba4—Ba2^vi	86.0 (15)	80.7 (14)	91.3 (16)
Ba2^v—Ba4—Ba3^x	82.0 (13)	76.1 (15)	86.3 (14)
Ba2^v—Ba4—Ba3^xi	145 (2)	142 (2)	147.4 (18)
Ba2^v—Ba4—Ba3^xvii	59.5 (11)	56.8 (11)	62.6 (11)
Ba2^v—Ba4—Ba1g^xvi	124.2 (16)	98.2 (14)	151.1 (18)
Ba2^v—Ba4—Ba1g^xvii	67.0 (17)	50.5 (14)	86.6 (18)
Ba2^vi—Ba4—Ba3^x	145 (2)	141.8 (19)	147.7 (19)
Ba2^vi—Ba4—Ba3^xi	82.3 (13)	80.0 (13)	86.1 (12)
Ba2^vi—Ba4—Ba3^xvii	59.4 (11)	55.1 (10)	63.1 (12)
Ba2^vi—Ba4—Ba1g^xvi	140.4 (18)	115.1 (13)	165 (2)
Ba2^vi—Ba4—Ba1g^xvii	78.2 (18)	54.1 (17)	97.6 (17)
Ba3^x—Ba4—Ba3^xi	89.6 (15)	86.1 (15)	94.6 (17)
Ba3^x—Ba4—Ba3^xvii	135.1 (13)	132.0 (16)	137.6 (14)
Ba3^x—Ba4—Ba1g^xvi	70.2 (17)	52.7 (16)	92.6 (18)
Ba3^x—Ba4—Ba1g^xvii	68.4 (17)	50.2 (14)	94 (2)
Ba3^xi—Ba4—Ba3^xvii	135.2 (13)	133.1 (15)	137.1 (12)
Ba3^xi—Ba4—Ba1g^xvi	82.4 (18)	63.6 (15)	99 (2)
Ba3^xi—Ba4—Ba1g^xvii	79.3 (18)	56.8 (17)	96.7 (17)
Ba3^xvii—Ba4—Ba1g^xvi	111 (2)	106 (2)	116 (2)
Ba3^xvii—Ba4—Ba1g^xvii	110 (2)	106.5 (19)	114 (2)
Ba1g^xvi—Ba4—Ba1g^xvii	126 (2)	104.1 (14)	138 (3)
Ba1—Ba1g—Ba1ⁱ	54.9 (15)	41.3 (11)	62.6 (18)
Ba1—Ba1g—Ba1ⁱⁱ	49.3 (13)	38.9 (10)	57.3 (16)
Ba1—Ba1g—Ba2^xiii	128 (2)	103.7 (11)	148 (3)
Ba1—Ba1g—Ba2^xiv	115.8 (17)	82.2 (9)	149 (3)
Ba1—Ba1g—Ba2^xx	149.8 (16)	112.9 (10)	179 (3)
Ba1—Ba1g—Ba3ⁱⁱⁱ	56.7 (15)	49.6 (12)	63.5 (18)
Ba1—Ba1g—Ba3^iv	51.4 (13)	36.9 (9)	64.1 (17)
Ba1—Ba1g—Ba3^xv	125 (2)	95.3 (13)	142 (3)
Ba1—Ba1g—Ba4^xxi	83 (2)	71.9 (14)	92 (2)
Ba1—Ba1g—Ba4^xii	85 (2)	71.1 (14)	95 (3)
Ba1—Ba1g—Ba1g^xviii	97.6 (18)	71.7 (9)	120 (2)
Ba1—Ba1g—Ba1g^xix	82.1 (16)	55.1 (9)	108 (2)
Ba1ⁱ—Ba1g—Ba1ⁱⁱ	68.3 (13)	61.7 (11)	77.7 (17)
Ba1ⁱ—Ba1g—Ba2^xiii	121.5 (12)	83.5 (8)	165.5 (14)
Ba1ⁱ—Ba1g—Ba2^xiv	159.2 (17)	132.2 (12)	179 (2)
Ba1ⁱ—Ba1g—Ba2^xx	127 (2)	98.4 (12)	147 (3)
Ba1ⁱ—Ba1g—Ba3ⁱⁱⁱ	73.8 (16)	56.7 (10)	89 (2)
Ba1ⁱ—Ba1g—Ba3^iv	106.1 (19)	95.4 (15)	117 (2)
Ba1ⁱ—Ba1g—Ba3^xv	74.0 (16)	53.5 (10)	95 (3)
Ba1ⁱ—Ba1g—Ba4^xxi	55.9 (15)	43.6 (11)	64.4 (17)
Ba1ⁱ—Ba1g—Ba4^xii	126 (2)	100.0 (13)	141 (3)
Ba1ⁱ—Ba1g—Ba1g^xviii	61.7 (14)	42.1 (8)	82 (2)
Ba1ⁱ—Ba1g—Ba1g^xix	118 (2)	97.2 (12)	133 (2)
Ba1ⁱⁱ—Ba1g—Ba2^xiii	158.8 (16)	130.5 (12)	180 (2)
Ba1ⁱⁱ—Ba1g—Ba2^xiv	99.1 (9)	68.6 (7)	144.6 (14)
Ba1ⁱⁱ—Ba1g—Ba2^xx	111.7 (17)	83.1 (9)	133 (3)
Ba1ⁱⁱ—Ba1g—Ba3ⁱⁱⁱ	105.7 (19)	93.1 (14)	115 (2)
Ba1ⁱⁱ—Ba1g—Ba3^iv	64.0 (12)	48.1 (7)	86 (2)
Ba1ⁱⁱ—Ba1g—Ba3^xv	103.9 (17)	93.9 (14)	109.7 (19)
Ba1ⁱⁱ—Ba1g—Ba4^xxi	49.6 (12)	36.7 (8)	59.7 (16)
Ba1ⁱⁱ—Ba1g—Ba4^xii	113.6 (17)	83.3 (9)	140 (3)
Ba1ⁱⁱ—Ba1g—Ba1g^xviii	130 (2)	104.7 (13)	146 (3)
Ba1ⁱⁱ—Ba1g—Ba1g^xix	49.8 (13)	33.6 (8)	68.9 (18)
Ba2^xiii—Ba1g—Ba2^xiv	70.3 (13)	61.9 (9)	77.2 (17)
Ba2^xiii—Ba1g—Ba2^xx	56.5 (15)	45.1 (12)	64.0 (19)
Ba2^xiii—Ba1g—Ba3ⁱⁱⁱ	75.3 (16)	56.1 (10)	94 (2)
Ba2^xiii—Ba1g—Ba3^iv	108.5 (18)	92.5 (16)	124 (2)
Ba2^xiii—Ba1g—Ba3^xv	75.7 (16)	56.4 (9)	92 (2)
Ba2^xiii—Ba1g—Ba4^xxi	126 (2)	97.0 (13)	150 (3)
Ba2^xiii—Ba1g—Ba4^xii	57.8 (15)	48.7 (11)	67 (2)
Ba2^xiii—Ba1g—Ba1g^xviii	60.1 (14)	41.1 (9)	84.4 (19)
Ba2^xiii—Ba1g—Ba1g^xix	120 (2)	96.9 (12)	144 (2)
Ba2^xiv—Ba1g—Ba2^xx	50.4 (14)	37.2 (10)	64.0 (19)
Ba2^xiv—Ba1g—Ba3ⁱⁱⁱ	108.0 (18)	91.9 (14)	121 (2)
Ba2^xiv—Ba1g—Ba3^iv	65.4 (13)	47.5 (8)	89 (2)
Ba2^xiv—Ba1g—Ba3^xv	106.6 (19)	94.1 (14)	113.8 (19)
Ba2^xiv—Ba1g—Ba4^xxi	111.8 (17)	83.3 (10)	134 (3)
Ba2^xiv—Ba1g—Ba4^xii	52.8 (13)	38.0 (8)	68 (2)
Ba2^xiv—Ba1g—Ba1g^xviii	130 (2)	109.3 (14)	147 (2)
Ba2^xiv—Ba1g—Ba1g^xix	49.4 (13)	35.0 (8)	76.0 (18)
Ba2^xx—Ba1g—Ba3ⁱⁱⁱ	128 (2)	99.8 (13)	149 (3)
Ba2^xx—Ba1g—Ba3^iv	114.7 (18)	83.3 (10)	150 (3)
Ba2^xx—Ba1g—Ba3^xv	56.6 (15)	45.2 (11)	68 (2)
Ba2^xx—Ba1g—Ba4^xxi	84 (2)	73.6 (14)	91 (2)
Ba2^xx—Ba1g—Ba4^xii	87 (2)	71.1 (13)	102 (3)
Ba2^xx—Ba1g—Ba1g^xviii	98.9 (18)	66.2 (9)	127 (2)
Ba2^xx—Ba1g—Ba1g^xix	80.8 (16)	57.8 (9)	112 (2)
Ba3ⁱⁱⁱ—Ba1g—Ba3^iv	70.7 (14)	57.3 (10)	78.6 (17)
Ba3ⁱⁱⁱ—Ba1g—Ba3^xv	122.0 (12)	82.0 (9)	170.9 (13)
Ba3ⁱⁱⁱ—Ba1g—Ba4^xxi	126 (2)	98.4 (12)	145 (3)
Ba3ⁱⁱⁱ—Ba1g—Ba4^xii	55.8 (15)	43.7 (12)	64.3 (19)
Ba3ⁱⁱⁱ—Ba1g—Ba1g^xviii	59.5 (14)	43.7 (9)	83.0 (18)
Ba3ⁱⁱⁱ—Ba1g—Ba1g^xix	120.4 (19)	91.9 (12)	144 (2)
Ba3^iv—Ba1g—Ba3^xv	159.2 (17)	131.2 (11)	178 (2)
Ba3^iv—Ba1g—Ba4^xxi	112.4 (18)	83.3 (9)	142 (3)
Ba3^iv—Ba1g—Ba4^xii	51.1 (13)	37.5 (10)	63.9 (17)
Ba3^iv—Ba1g—Ba1g^xviii	130 (2)	115.1 (15)	143 (2)
Ba3^iv—Ba1g—Ba1g^xix	49.8 (13)	34.4 (8)	72.2 (18)
Ba3^xv—Ba1g—Ba4^xxi	54.6 (14)	41.3 (10)	66.5 (18)
Ba3^xv—Ba1g—Ba4^xii	130 (2)	102.9 (12)	145 (3)
Ba3^xv—Ba1g—Ba1g^xviii	62.8 (14)	38.2 (8)	88 (2)
Ba3^xv—Ba1g—Ba1g^xix	117.1 (19)	96.8 (12)	134 (2)
Ba4^xxi—Ba1g—Ba4^xii	150.3 (17)	113.0 (11)	178 (3)
Ba4^xxi—Ba1g—Ba1g^xviii	99.4 (17)	65.7 (9)	128 (3)
Ba4^xxi—Ba1g—Ba1g^xix	80.5 (15)	56.7 (10)	105 (2)
Ba4^xii—Ba1g—Ba1g^xviii	97.0 (17)	71.7 (10)	123 (2)
Ba4^xii—Ba1g—Ba1g^xix	83.0 (16)	56.3 (8)	118 (2)
Ba1g^xviii—Ba1g—Ba1g^xix	174 (2)	170 (2)	177 (2)

Symmetry codes: (i) −x₁, −x₂, −x₃, −x₄; (ii) −x₁, −x₂, −x₃+1, −x₄; (iii) x₁−1/2, −x₂+1/2, −x₃, −x₄; (iv) x₁−1/2, −x₂+1/2, −x₃+1, −x₄; (v) −x₁+1, −x₂+1, −x₃, −x₄; (vi) −x₁+1, −x₂+1, −x₃+1, −x₄; (vii) −x₁, −x₂+1, −x₃, −x₄; (viii) −x₁, −x₂+1, −x₃+1, −x₄; (ix) −x₁+1/2, x₂+1/2, x₃, x₄; (x) −x₁+2, −x₂+1, −x₃, −x₄; (xi) −x₁+2, −x₂+1, −x₃+1, −x₄; (xii) −x₁+3/2, x₂−1/2, x₃, x₄; (xiii) x₁+1/2, −x₂+1/2, −x₃, −x₄; (xiv) x₁+1/2, −x₂+1/2, −x₃+1, −x₄; (xv) −x₁+1, −x₂, −x₃, −x₄; (xvi) x₁+1, x₂+1, x₃, x₄; (xvii) −x₁+3/2, x₂+1/2, x₃, x₄; (xviii) x₁, x₂, x₃−1, x₄; (xix) x₁, x₂, x₃+1, x₄; (xx) −x₁+1/2, x₂−1/2, x₃, x₄; (xxi) x₁−1, x₂−1, x₃, x₄.

Acknowledgements

We thank Dr Helmut Berger for providing the Ba samples and Professor Laszlo Forro for advice. The assistance of Michael Hanfland on beamline ID09A at the ESRF and that of the Swiss–Norwegian beamline BM01A at the ESRF is gratefully acknowledged. The financial help of Phase Solutions Co. Ltd is also acknowledged.

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Volume 4| Part 2| March 2017| Pages 152-157

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