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inorganic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890
Volume 67| Part 10| October 2011| Pages i53-i54
https://doi.org/10.1107/S1600536811037354

Ba11La4Br34: a new barium lanthanum bromide

Yetta Eagleman,a* Guang Wu,b Gautam Gundiah,a Edith Bourret-Courchesnea and Stephen Derenzoa

aLawrence Berkeley National Laboratory, One Cyclotron Rd, Berkeley, CA 94720, USA, and bDepartment of Chemistry and Biochemistry, University of California Santa Barbara, Santa Barbara, CA 93106, USA
*Correspondence e-mail: ydeagleman@lbl.gov

(Received 25 June 2011; accepted 13 September 2011; online 20 September 2011)

The structure of the title compound, barium lanthanum bromide (11/4/34), can be derived from the fluorite structure. The asymmetric unit contains two Ba sites (one with site symmetry 4/m..), one La site (site symmetry 4..), one mixed-occupied Ba and La site (ratio 1:1, site symmetry m..) and six Br sites (one with site symmetry \=4.., one with 2.., one with m.., the latter being disordered over two positions with a 0.86:0.14 ratio). The fundamental building units of the structure are edge-sharing polyhedral clusters made up of Ba and La bromide clusters inter­connected to BaBr8 square prisms and BaBr10 groups.

Related literature

Alkaline earth halides (Cherepy et al., 2008[Cherepy, N. J., et al. (2008). Appl. Phys. Lett. 92, 083508.]), rare earth halides (van Loef et al., 2002[Loef, E. V. D. van, Dorenbos, P., van Eijk, C. W. E., Kramer, K. W. & Gudel, H. U. (2002). Nucl. Instrum. Methods Phys. Res. Sect. A, 486, 254-258.]; Glodo et al., 2008[Glodo, J., van Loef, E. V. D., Higgins, W. M. & Shah, K. S. (2008). IEEE Trans. Nucl. Sci. 55, 1496-1500.]), and compounds based on such binaries (Bourret-Courchesne et al., 2009[Bourret-Courchesne, E., Bizarri, G., Borade, R., Yan, Z., Hanrahan, S. M., Gundiah, G., Chaudhry, A., Canning, A. & Derenzo, S. E. (2009). Nucl. Instrum. Methods Phys. Res. Sect. A, 612, 138-142.], 2010[Bourret-Courchesne, E., Bizarri, G., Hanrahan, S. M., Yan, Z. & Derenzo, S. E. (2010). Nucl. Instrum. Methods Phys. Res. Sect. A, 613, 95-97.]) are efficient scintillators when doped with divalent europium or trivalent cerium. For a detailed study of the luminescence properties of the title compound, see: Eagleman et al. (2011[Eagleman, Y., Bourret-Courchesne, E. & Derenzo, S.E. (2011). In preparation.]). Similar structure types to that of the title compound have been observed in ternary alkaline earth and rare earth fluorides (Bevan et al., 1980[Bevan, D. J. M., Greis, O. & Strähle, J. (1980). Acta Cryst. A36, 889-890.], 1982[Bevan, D. J. M., Strähle, J. & Greis, O. (1982). J. Solid State Chem. 44, 75-81.]; Burns et al., 1968[Burns, J. H., Ellison, R. D. & Levy, H. A. (1968). Acta Cryst. B24, 230-237.]), chlorides (Liu & Eick, 1988[Liu, G. & Eick, H. A. (1988). Inorg. Chem. 27, 2161-2163.], 1999[Liu, G. & Eick, H. A. (1999). J. Solid State Chem. 146, 124-128.]; Löchner & Blachnik, 2011[Löchner, U. & Blachnik, R. (2011). Z. Kristallogr. 183, 207-212.]; Meyer & Masselmann, 1998[Meyer, G. & Masselmann, S. (1998). Chem. Mater. 10, 2994-3004.]), and bromides (Masselmann & Meyer, 1999[Masselmann, S. & Meyer, G. (1999). Z. Anorg. Allg. Chem. 625, 1-2.]; Liu & Eick, 1989[Liu, G. & Eick, H. A. (1989). J. Less Common Met. 149, 47-53.]) and in mixed valent rare earth halides (Druding & Corbett 1961[Druding, L. F. & Corbett, J. D. (1961). J. Am. Chem. Soc. 83, 2462-2467.]; Liu & Eick, 1991[Liu, G. & Eick, H. A. (1991). J. Solid State Chem. 95, 99-110.]). For structural details of simple and complex halides, see: Meyer & Wickleder (2000[Meyer, G. & Wickleder, M. S. (2000). Simple and Complex Halides, pp. 53-129. Amsterdam: Elsevier.]). For structural details of these types of superstructures, see: Meyer & Masselmann (1998[Meyer, G. & Masselmann, S. (1998). Chem. Mater. 10, 2994-3004.]).

Experimental

Crystal data

  • Ba11La4Br34

  • Mr = 4783.10

  • Tetragonal, I 4/m

  • a = 11.909 (3) Å

  • c = 22.888 (5) Å

  • V = 3246.2 (10) Å3

  • Z = 2

  • Mo Kα radiation

  • μ = 30.05 mm−1

  • T = 150 K

  • 0.25 × 0.15 × 0.1 mm
Data collection

  • Bruker SMART1000 CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996[Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.]) Tmin = 0.141, Tmax = 0.403

  • 12169 measured reflections

  • 1687 independent reflections

  • 1193 reflections with I > 2σ(I)

  • Rint = 0.168
Refinement

  • R[F2 > 2σ(F2)] = 0.049

  • wR(F2) = 0.118

  • S = 1.00

  • 1687 reflections

  • 63 parameters

  • (Δ/σ)max = 0.100

  • Δρmax = 5.72 e Å−3

  • Δρmin = −3.31 e Å−3

Data collection: SMART (Bruker, 2007[Bruker (2007). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2007[Bruker (2007). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: DIAMOND (Brandenburg, 2005[Brandenburg, K. (2005). DIAMOND. Crystal Impact GbR, Bonn, Germany.]); software used to prepare material for publication: publCIF (Westrip, 2010[Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.]).

Supporting information

Crystal structure: contains datablocks I, global. DOI: https://doi.org/10.1107/S1600536811037354/ru2009sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S1600536811037354/ru2009Isup2.hkl

checkCIF report


Comment top

Alkaline earth halides (Cherepy et al. 2008), rare earth halides (van Loef et al. 2002; Glodo et al. 2008), and compounds based on such binaries (Bourret-Courchesne et al. 2010; Bourret-Courchesne et al. 2009) are efficient scintillators when doped with divalent europium or trivalent cerium. In an effort to discover new scintillators, a new mixed alkaline earth – rare earth bromide, Ba11La4Br34, has been obtained. When doped with either aforementioned activator this material displays high luminosities making them attractive as a promising scintillators. A detailed study of the luminescence properties will be presented in a future publication (Eagleman et al. 2011).

Ba11La4Br34 has a three dimensional tetragonal superstructure which can be derived from the fluorite structure. Similar structure types have been observed in ternary alkaline earth and rare earth fluorides (Bevan et al. 1980; Bevan et al. 1982; Burns et al. 1968), chlorides (Liu & Eick 1988; Liu & Eick 1999; Löchner & Blachnik 2011; Meyer & Masselmann 1998), and bromides (Masselmann & Meyer 1999; Liu & Eick 1989) and in mixed valent rare earth halides (Druding & Corbett 1961; Liu & Eick 1991). These superstructures follow the general formula of MnX2n+5 forming either a rhombohedral (n = 14) or tetragonal (n = 15) structure and consists of [M6ZX36] polyhedral clusters (Meyer & Wickleder 2000). There is some confusion about whether the interstitial atom, Z, is a halide or an oxide.

In Ba11La4Br34, n = 15 following the M15X35 = MZX34 general formula. There are six bromine sites, two barium sites (Ba1 & Ba2), one site that is occupied by Ba(3) and La(1) atoms, and one lanthanum site (La2). Each Ba1 is coordinated to 8 bromines in square prism arrangements and have 4/m site symmetry and Ba—Br distances of 3.2521 (12) Å. Each Ba(2) is coordinated to 10 bromines and have 1 symmetry and Ba—Br bond distances ranging from 3.2632 (12) – 3.7696 (13) Å. The Ba(3) and La(1) cations occupy the same site at 50% occupancy each. They are coordinated to 10 bromines and have m symmetry and bond distances ranging from 2.9708 (3) – 3.4805 (14) Å. Each La(2) is coordinated to 8 bromines in square antiprism arrangement and have 4 symmetry and La—Br distances of 3.0833 (15) Å (4x) and 3.1052 (15) Å (4x).

Typically, [M6ZX36] polyhedral clusters consist of six corner sharing MX8 square antiprisms whose metals are arranged in an octahedral geometry and the Z atom occupies the octahedral site. In the case of Ba11La4Br34, the clusters consist of four edge sharing Ba(3)/La(1)Br10 groups and capped by two La(2)Br8 square antiprisms having a [(Ba(3)/La(1))4La(2)2Br16Br40/2] formulation, shown in Figure 1. The interstitial atom, Z, is not present. The clusters are connected via four outer edges parallel to the (100) and (010) axis, Figure 2. The overall structure is made three dimensional by the interconnectivity of the clusters to Ba(1) and Ba(2) cations, Figure 3.

Related literature top

Alkaline earth halides (Cherepy et al., 2008), rare earth halides (van Loef et al., 2002; Glodo et al., 2008), and compounds based on such binaries (Bourret-Courchesne et al., 2009, 2010) are efficient scintillators when doped with divalent europium or trivalent cerium. For a detailed study of the luminescence properties of the title compound, see: Eagleman et al. (2011). Similar structure types to that of the title compound have been observed in ternary alkaline earth and rare earth fluorides (Bevan et al., 1980, 1982; Burns et al., 1968), chlorides (Liu & Eick, 1988, 1999; Löchner & Blachnik, 2011; Meyer & Masselmann, 1998), and bromides (Masselmann & Meyer, 1999; Liu & Eick, 1989) and in mixed valent rare earth halides (Druding & Corbett 1961; Liu & Eick, 1991). For structural details of simple and complex halides, see: Meyer & Wickleder 2000. For structural details of these types of superstructures, see: Meyer & Masselmann 1998.

Experimental top

Small crystals of Ba11La4Br34 were formed from solid state reaction of a stoichiometric mixture of barium bromide and lanthanum bromide. The reactants were sealed in an evacuated quartz ampoule, heated at 1000 °C for 10 hr, and then slow cooled to room temperature at a rate of 0.5 °C/hr.

Refinement top

(type here to add refinement details)

Structure description top

Alkaline earth halides (Cherepy et al. 2008), rare earth halides (van Loef et al. 2002; Glodo et al. 2008), and compounds based on such binaries (Bourret-Courchesne et al. 2010; Bourret-Courchesne et al. 2009) are efficient scintillators when doped with divalent europium or trivalent cerium. In an effort to discover new scintillators, a new mixed alkaline earth – rare earth bromide, Ba11La4Br34, has been obtained. When doped with either aforementioned activator this material displays high luminosities making them attractive as a promising scintillators. A detailed study of the luminescence properties will be presented in a future publication (Eagleman et al. 2011).

Ba11La4Br34 has a three dimensional tetragonal superstructure which can be derived from the fluorite structure. Similar structure types have been observed in ternary alkaline earth and rare earth fluorides (Bevan et al. 1980; Bevan et al. 1982; Burns et al. 1968), chlorides (Liu & Eick 1988; Liu & Eick 1999; Löchner & Blachnik 2011; Meyer & Masselmann 1998), and bromides (Masselmann & Meyer 1999; Liu & Eick 1989) and in mixed valent rare earth halides (Druding & Corbett 1961; Liu & Eick 1991). These superstructures follow the general formula of MnX2n+5 forming either a rhombohedral (n = 14) or tetragonal (n = 15) structure and consists of [M6ZX36] polyhedral clusters (Meyer & Wickleder 2000). There is some confusion about whether the interstitial atom, Z, is a halide or an oxide.

In Ba11La4Br34, n = 15 following the M15X35 = MZX34 general formula. There are six bromine sites, two barium sites (Ba1 & Ba2), one site that is occupied by Ba(3) and La(1) atoms, and one lanthanum site (La2). Each Ba1 is coordinated to 8 bromines in square prism arrangements and have 4/m site symmetry and Ba—Br distances of 3.2521 (12) Å. Each Ba(2) is coordinated to 10 bromines and have 1 symmetry and Ba—Br bond distances ranging from 3.2632 (12) – 3.7696 (13) Å. The Ba(3) and La(1) cations occupy the same site at 50% occupancy each. They are coordinated to 10 bromines and have m symmetry and bond distances ranging from 2.9708 (3) – 3.4805 (14) Å. Each La(2) is coordinated to 8 bromines in square antiprism arrangement and have 4 symmetry and La—Br distances of 3.0833 (15) Å (4x) and 3.1052 (15) Å (4x).

Typically, [M6ZX36] polyhedral clusters consist of six corner sharing MX8 square antiprisms whose metals are arranged in an octahedral geometry and the Z atom occupies the octahedral site. In the case of Ba11La4Br34, the clusters consist of four edge sharing Ba(3)/La(1)Br10 groups and capped by two La(2)Br8 square antiprisms having a [(Ba(3)/La(1))4La(2)2Br16Br40/2] formulation, shown in Figure 1. The interstitial atom, Z, is not present. The clusters are connected via four outer edges parallel to the (100) and (010) axis, Figure 2. The overall structure is made three dimensional by the interconnectivity of the clusters to Ba(1) and Ba(2) cations, Figure 3.

Alkaline earth halides (Cherepy et al., 2008), rare earth halides (van Loef et al., 2002; Glodo et al., 2008), and compounds based on such binaries (Bourret-Courchesne et al., 2009, 2010) are efficient scintillators when doped with divalent europium or trivalent cerium. For a detailed study of the luminescence properties of the title compound, see: Eagleman et al. (2011). Similar structure types to that of the title compound have been observed in ternary alkaline earth and rare earth fluorides (Bevan et al., 1980, 1982; Burns et al., 1968), chlorides (Liu & Eick, 1988, 1999; Löchner & Blachnik, 2011; Meyer & Masselmann, 1998), and bromides (Masselmann & Meyer, 1999; Liu & Eick, 1989) and in mixed valent rare earth halides (Druding & Corbett 1961; Liu & Eick, 1991). For structural details of simple and complex halides, see: Meyer & Wickleder 2000. For structural details of these types of superstructures, see: Meyer & Masselmann 1998.

Computing details top

Data collection: SMART (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 2005); software used to prepare material for publication: publCIF (Westrip, 2010).

Figures top
[Figure 1] Fig. 1. Representation of [{(Ba/La)6La4Br36}] polyhedral cluster
[Figure 2] Fig. 2. Connectivity of [{(Ba/La)6La4Br36}] polyhedral cluster along a-b plane
[Figure 3] Fig. 3. Structure of Ba11La4Br34viewing along (010) axis
undecabarium tetralanthanum tetratricontabromide top
Crystal data top
Ba11La4Br34Dx = 4.894 Mg m−3
Mr = 4783.10Mo Kα radiation, λ = 0.71073 Å
Tetragonal, I4/mCell parameters from 119 reflections
a = 11.909 (3) Åθ = 12.9–37.1°
c = 22.888 (5) ŵ = 30.05 mm−1
V = 3246.2 (10) Å3T = 150 K
Z = 2Block, colorless
F(000) = 40680.25 × 0.15 × 0.1 mm
Data collection top
Bruker SMART1000 CCD area-detector
diffractometer		1687 independent reflections
Radiation source: fine-focus sealed tube1193 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.168
ω scansθmax = 26.4°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)		h = −14→14
Tmin = 0.141, Tmax = 0.403k = −14→14
12169 measured reflectionsl = −28→28
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullPrimary atom site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.049Secondary atom site location: difference Fourier map
wR(F2) = 0.118 w = 1/[σ2(Fo2) + (0.0501P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.00(Δ/σ)max = 0.100
1687 reflectionsΔρmax = 5.72 e Å−3
63 parametersΔρmin = −3.31 e Å−3
Crystal data top
Ba11La4Br34Z = 2
Mr = 4783.10Mo Kα radiation
Tetragonal, I4/mµ = 30.05 mm−1
a = 11.909 (3) ÅT = 150 K
c = 22.888 (5) Å0.25 × 0.15 × 0.1 mm
V = 3246.2 (10) Å3
Data collection top
Bruker SMART1000 CCD area-detector
diffractometer		1687 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)		1193 reflections with I > 2σ(I)
Tmin = 0.141, Tmax = 0.403Rint = 0.168
12169 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0490 restraints
wR(F2) = 0.118(Δ/σ)max = 0.100
S = 1.00Δρmax = 5.72 e Å−3
1687 reflectionsΔρmin = −3.31 e Å−3
63 parameters
Special details top

Experimental. Disclaimer: This document was prepared as an account of work sponsored by the United States Government. While this document is believed to contain correct information, neither the United States Government nor any agency thereof, nor The Regents of the University of California, nor any of their employees, makes any warranty, express or implied, or assumes any legal responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by its trade name, trademark, manufacturer, or otherwise, does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof, or The Regents of the University of California. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof or The Regents of the University of California.

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ba11.00001.00000.00000.0070 (5)
Ba21.13364 (7)0.68518 (6)0.15892 (3)0.0095 (2)
Ba30.81444 (11)0.60582 (10)0.00000.0184 (3)0.50
Br11.20905 (10)0.91792 (11)0.08083 (5)0.0103 (3)
Br21.00000.50000.25000.0113 (6)
Br31.00000.50000.08013 (7)0.0086 (4)
Br40.90821 (10)0.80123 (10)0.23802 (5)0.0100 (3)
Br51.21627 (12)1.07440 (11)0.37484 (6)0.0190 (4)
Br6A0.7919 (2)0.3517 (2)0.00000.0264 (6)0.86
Br6B0.5329 (13)0.5572 (11)0.00000.0190 (4)0.14
La10.81444 (11)0.60582 (10)0.00000.0184 (3)0.50
La21.00001.00000.31170 (6)0.0063 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba10.0081 (7)0.0081 (7)0.0046 (10)0.0000.0000.000
Ba20.0103 (4)0.0073 (4)0.0110 (4)−0.0016 (3)−0.0052 (3)−0.0002 (3)
Ba30.0373 (8)0.0135 (6)0.0045 (6)0.0125 (6)0.0000.000
Br10.0110 (6)0.0108 (7)0.0092 (7)−0.0022 (5)−0.0023 (5)−0.0005 (5)
Br20.0113 (8)0.0113 (8)0.0114 (13)0.0000.0000.000
Br30.0119 (9)0.0056 (8)0.0084 (9)−0.0004 (7)0.0000.000
Br40.0084 (6)0.0114 (7)0.0101 (7)0.0008 (5)−0.0016 (5)0.0013 (5)
Br50.0190 (7)0.0145 (7)0.0237 (8)−0.0003 (6)−0.0103 (6)−0.0024 (6)
Br6A0.0470 (16)0.0229 (13)0.0092 (12)−0.0234 (12)0.0000.000
Br6B0.0190 (7)0.0145 (7)0.0237 (8)−0.0003 (6)−0.0103 (6)−0.0024 (6)
La10.0373 (8)0.0135 (6)0.0045 (6)0.0125 (6)0.0000.000
La20.0048 (5)0.0048 (5)0.0093 (8)0.0000.0000.000
Geometric parameters (Å, º) top
Ba1—Br1i3.2521 (12)Br1—Ba2iii3.3737 (14)
Ba1—Br1ii3.2521 (12)Br2—Ba2xvi3.4266 (8)
Ba1—Br1iii3.2521 (12)Br2—Ba2viii3.4266 (9)
Ba1—Br13.2521 (13)Br2—Ba2xvii3.4266 (9)
Ba1—Br1iv3.2521 (13)Br3—La1xi3.1361 (14)
Ba1—Br1v3.2521 (13)Br3—Ba3xi3.1361 (14)
Ba1—Br1vi3.2521 (13)Br3—Ba2xvi3.2633 (12)
Ba1—Br1vii3.2521 (12)Br4—La23.1052 (14)
Ba2—Br33.2633 (12)Br4—Ba2xvii3.2839 (15)
Ba2—Br4viii3.2839 (15)Br4—Ba2ii3.3067 (15)
Ba2—Br4iii3.3067 (14)Br5—La23.0833 (15)
Ba2—Br1ii3.3737 (15)Br5—La1xviii3.1167 (16)
Ba2—Br13.4182 (15)Br5—Ba3xviii3.1167 (16)
Ba2—Br23.4266 (8)Br5—Ba2xix3.5810 (16)
Ba2—Br43.5207 (15)Br5—Ba2x3.6536 (16)
Ba2—Br5ix3.5810 (17)Br6A—La1xv2.971 (3)
Ba2—Br5x3.6536 (16)Br6A—Ba3xv2.971 (3)
Ba2—Br6Axi3.7696 (13)Br6A—Ba2xvi3.7696 (13)
Ba3—Br6Axii2.971 (3)Br6A—Ba2xi3.7696 (13)
Ba3—Br6A3.038 (3)Br6B—Br6Bxii1.111 (18)
Ba3—Br5xiii3.1167 (16)Br6B—Br6Bxv1.111 (18)
Ba3—Br5xiv3.1167 (16)Br6B—Br6Bxx1.57 (3)
Ba3—Br1ii3.1308 (16)Br6B—La1xii3.480 (14)
Ba3—Br1i3.1308 (16)Br6B—Ba3xii3.480 (14)
Ba3—Br33.1361 (14)La2—Br5vi3.0833 (15)
Ba3—Br3xi3.1361 (14)La2—Br5ii3.0833 (15)
Ba3—Br6B3.402 (15)La2—Br5iii3.0833 (15)
Ba3—Br6Bxv3.480 (14)La2—Br4iii3.1052 (15)
Br1—La1iii3.1308 (16)La2—Br4ii3.1052 (15)
Br1—Ba3iii3.1308 (16)La2—Br4vi3.1052 (15)
Br1i—Ba1—Br1ii69.34 (5)Br3—Ba3—Br6B128.76 (15)
Br1i—Ba1—Br1iii180.00 (4)Br3xi—Ba3—Br6B128.76 (15)
Br1ii—Ba1—Br1iii110.66 (5)Br6Axii—Ba3—Br6Bxv76.6 (2)
Br1i—Ba1—Br1108.88 (2)Br6A—Ba3—Br6Bxv56.6 (2)
Br1ii—Ba1—Br171.12 (2)Br5xiii—Ba3—Br6Bxv67.22 (4)
Br1iii—Ba1—Br171.12 (2)Br5xiv—Ba3—Br6Bxv67.22 (4)
Br1i—Ba1—Br1iv71.12 (2)Br1ii—Ba3—Br6Bxv132.90 (14)
Br1ii—Ba1—Br1iv108.88 (2)Br1i—Ba3—Br6Bxv132.90 (14)
Br1iii—Ba1—Br1iv108.88 (2)Br3—Ba3—Br6Bxv115.43 (18)
Br1—Ba1—Br1iv180.0Br3xi—Ba3—Br6Bxv115.43 (18)
Br1i—Ba1—Br1v71.12 (2)Br6B—Ba3—Br6Bxv18.5 (3)
Br1ii—Ba1—Br1v108.88 (2)La1iii—Br1—Ba3iii0.00 (4)
Br1iii—Ba1—Br1v108.88 (2)La1iii—Br1—Ba1108.74 (4)
Br1—Ba1—Br1v69.34 (5)Ba3iii—Br1—Ba1108.74 (4)
Br1iv—Ba1—Br1v110.66 (5)La1iii—Br1—Ba2iii110.48 (4)
Br1i—Ba1—Br1vi108.88 (2)Ba3iii—Br1—Ba2iii110.48 (4)
Br1ii—Ba1—Br1vi71.12 (2)Ba1—Br1—Ba2iii111.00 (4)
Br1iii—Ba1—Br1vi71.12 (2)La1iii—Br1—Ba2100.07 (4)
Br1—Ba1—Br1vi110.66 (5)Ba3iii—Br1—Ba2100.07 (4)
Br1iv—Ba1—Br1vi69.34 (5)Ba1—Br1—Ba2109.88 (4)
Br1v—Ba1—Br1vi180.0Ba2iii—Br1—Ba2116.01 (4)
Br1i—Ba1—Br1vii110.66 (5)Ba2xvi—Br2—Ba2viii111.721 (15)
Br1ii—Ba1—Br1vii180.00 (4)Ba2xvi—Br2—Ba2105.06 (3)
Br1iii—Ba1—Br1vii69.34 (5)Ba2viii—Br2—Ba2111.721 (18)
Br1—Ba1—Br1vii108.88 (2)Ba2xvi—Br2—Ba2xvii111.721 (18)
Br1iv—Ba1—Br1vii71.12 (2)Ba2viii—Br2—Ba2xvii105.06 (3)
Br1v—Ba1—Br1vii71.12 (2)Ba2—Br2—Ba2xvii111.721 (15)
Br1vi—Ba1—Br1vii108.88 (2)Ba3—Br3—La1xi108.43 (6)
Br3—Ba2—Br4viii117.68 (4)Ba3—Br3—Ba3xi108.43 (6)
Br3—Ba2—Br4iii163.70 (4)La1xi—Br3—Ba3xi0.00 (4)
Br4viii—Ba2—Br4iii74.71 (4)Ba3—Br3—Ba2113.28 (2)
Br3—Ba2—Br1ii65.68 (3)La1xi—Br3—Ba2104.54 (3)
Br4viii—Ba2—Br1ii165.89 (4)Ba3xi—Br3—Ba2104.54 (3)
Br4iii—Ba2—Br1ii99.72 (4)Ba3—Br3—Ba2xvi104.54 (3)
Br3—Ba2—Br1112.77 (4)La1xi—Br3—Ba2xvi113.28 (2)
Br4viii—Ba2—Br1119.38 (4)Ba3xi—Br3—Ba2xvi113.28 (2)
Br4iii—Ba2—Br164.74 (4)Ba2—Br3—Ba2xvi112.90 (6)
Br1ii—Ba2—Br167.68 (4)La2—Br4—Ba2xvii101.10 (4)
Br3—Ba2—Br271.02 (3)La2—Br4—Ba2ii113.66 (4)
Br4viii—Ba2—Br268.12 (3)Ba2xvii—Br4—Ba2ii105.29 (4)
Br4iii—Ba2—Br2107.03 (3)La2—Br4—Ba2108.06 (4)
Br1ii—Ba2—Br2102.06 (3)Ba2xvii—Br4—Ba2112.89 (4)
Br1—Ba2—Br2164.16 (3)Ba2ii—Br4—Ba2115.03 (4)
Br3—Ba2—Br4100.23 (3)La2—Br5—La1xviii141.14 (6)
Br4viii—Ba2—Br4103.12 (3)La2—Br5—Ba3xviii141.14 (6)
Br4iii—Ba2—Br465.29 (4)La1xviii—Br5—Ba3xviii0.0
Br1ii—Ba2—Br462.95 (4)La2—Br5—Ba2xix95.25 (4)
Br1—Ba2—Br498.68 (4)La1xviii—Br5—Ba2xix96.92 (4)
Br2—Ba2—Br465.52 (3)Ba3xviii—Br5—Ba2xix96.92 (4)
Br3—Ba2—Br5ix115.10 (4)La2—Br5—Ba2x93.81 (4)
Br4viii—Ba2—Br5ix66.41 (4)La1xviii—Br5—Ba2x96.46 (4)
Br4iii—Ba2—Br5ix78.89 (4)Ba3xviii—Br5—Ba2x96.46 (4)
Br1ii—Ba2—Br5ix125.90 (4)Ba2xix—Br5—Ba2x145.74 (5)
Br1—Ba2—Br5ix63.14 (3)La1xv—Br6A—Ba3xv0.00 (5)
Br2—Ba2—Br5ix130.45 (3)La1xv—Br6A—Ba3136.81 (11)
Br4—Ba2—Br5ix144.17 (4)Ba3xv—Br6A—Ba3136.81 (11)
Br3—Ba2—Br5x63.25 (3)La1xv—Br6A—Ba2xvi95.61 (4)
Br4viii—Ba2—Br5x64.40 (3)Ba3xv—Br6A—Ba2xvi95.61 (4)
Br4iii—Ba2—Br5x132.90 (4)Ba3—Br6A—Ba2xvi95.48 (4)
Br1ii—Ba2—Br5x125.20 (4)La1xv—Br6A—Ba2xi95.61 (4)
Br1—Ba2—Br5x116.55 (4)Ba3xv—Br6A—Ba2xi95.61 (4)
Br2—Ba2—Br5x79.13 (3)Ba3—Br6A—Ba2xi95.48 (4)
Br4—Ba2—Br5x144.49 (4)Ba2xvi—Br6A—Ba2xi149.57 (9)
Br5ix—Ba2—Br5x64.33 (5)Br6Bxii—Br6B—Br6Bxv90.000 (7)
Br3—Ba2—Br6Axi60.17 (4)Br6Bxii—Br6B—Br6Bxx45.000 (3)
Br4viii—Ba2—Br6Axi120.71 (6)Br6Bxv—Br6B—Br6Bxx45.000 (9)
Br4iii—Ba2—Br6Axi124.53 (5)Br6Bxii—Br6B—Ba3174.7 (13)
Br1ii—Ba2—Br6Axi73.22 (5)Br6Bxv—Br6B—Ba384.7 (13)
Br1—Ba2—Br6Axi61.85 (4)Br6Bxx—Br6B—Ba3129.7 (13)
Br2—Ba2—Br6Axi128.40 (4)Br6Bxii—Br6B—La1xii76.8 (13)
Br4—Ba2—Br6Axi136.16 (5)Br6Bxv—Br6B—La1xii166.8 (13)
Br5ix—Ba2—Br6Axi64.89 (5)Br6Bxx—Br6B—La1xii121.8 (13)
Br5x—Ba2—Br6Axi65.31 (5)Ba3—Br6B—La1xii108.5 (3)
Br6Axii—Ba3—Br6A133.19 (11)Br6Bxii—Br6B—Ba3xii76.8 (13)
Br6Axii—Ba3—Br5xiii80.78 (4)Br6Bxv—Br6B—Ba3xii166.8 (13)
Br6A—Ba3—Br5xiii81.22 (4)Br6Bxx—Br6B—Ba3xii121.8 (13)
Br6Axii—Ba3—Br5xiv80.78 (4)Ba3—Br6B—Ba3xii108.5 (3)
Br6A—Ba3—Br5xiv81.22 (4)La1xii—Br6B—Ba3xii0.00 (3)
Br5xiii—Ba3—Br5xiv133.61 (7)Br5—La2—Br5vi124.10 (7)
Br6Axii—Ba3—Br1ii74.74 (6)Br5—La2—Br5ii77.31 (3)
Br6A—Ba3—Br1ii137.40 (4)Br5vi—La2—Br5ii77.31 (3)
Br5xiii—Ba3—Br1ii140.84 (5)Br5—La2—Br5iii77.31 (3)
Br5xiv—Ba3—Br1ii71.89 (4)Br5vi—La2—Br5iii77.31 (3)
Br6Axii—Ba3—Br1i74.74 (6)Br5ii—La2—Br5iii124.10 (7)
Br6A—Ba3—Br1i137.40 (4)Br5—La2—Br4140.14 (3)
Br5xiii—Ba3—Br1i71.89 (4)Br5vi—La2—Br475.01 (4)
Br5xiv—Ba3—Br1i140.84 (5)Br5ii—La2—Br473.67 (4)
Br1ii—Ba3—Br1i72.44 (5)Br5iii—La2—Br4142.20 (4)
Br6Axii—Ba3—Br3140.27 (4)Br5—La2—Br4iii73.67 (4)
Br6A—Ba3—Br370.23 (5)Br5vi—La2—Br4iii142.20 (3)
Br5xiii—Ba3—Br3138.90 (5)Br5ii—La2—Br4iii75.01 (4)
Br5xiv—Ba3—Br371.25 (4)Br5iii—La2—Br4iii140.14 (4)
Br1ii—Ba3—Br370.13 (3)Br4—La2—Br4iii72.85 (3)
Br1i—Ba3—Br3110.56 (5)Br5—La2—Br4ii142.20 (3)
Br6Axii—Ba3—Br3xi140.27 (4)Br5vi—La2—Br4ii73.67 (4)
Br6A—Ba3—Br3xi70.23 (5)Br5ii—La2—Br4ii140.14 (4)
Br5xiii—Ba3—Br3xi71.25 (4)Br5iii—La2—Br4ii75.01 (4)
Br5xiv—Ba3—Br3xi138.90 (5)Br4—La2—Br4ii72.85 (3)
Br1ii—Ba3—Br3xi110.56 (5)Br4iii—La2—Br4ii114.21 (6)
Br1i—Ba3—Br3xi70.13 (3)Br5—La2—Br4vi75.01 (4)
Br3—Ba3—Br3xi71.57 (6)Br5vi—La2—Br4vi140.14 (3)
Br6Axii—Ba3—Br6B58.0 (2)Br5ii—La2—Br4vi142.20 (4)
Br6A—Ba3—Br6B75.1 (2)Br5iii—La2—Br4vi73.67 (4)
Br5xiii—Ba3—Br6B67.04 (4)Br4—La2—Br4vi114.21 (6)
Br5xiv—Ba3—Br6B67.04 (4)Br4iii—La2—Br4vi72.85 (3)
Br1ii—Ba3—Br6B120.51 (17)Br4ii—La2—Br4vi72.85 (3)
Br1i—Ba3—Br6B120.51 (17)
Br1i—Ba1—Br1—La1iii53.75 (5)Br5ix—Ba2—Br3—Ba2xvi126.62 (4)
Br1ii—Ba1—Br1—La1iii113.02 (6)Br5x—Ba2—Br3—Ba2xvi87.13 (3)
Br1iii—Ba1—Br1—La1iii−126.25 (5)Br6Axi—Ba2—Br3—Ba2xvi162.64 (5)
Br1iv—Ba1—Br1—La1iii−41 (100)Br3—Ba2—Br4—La2−174.93 (4)
Br1v—Ba1—Br1—La1iii−6.61 (5)Br4viii—Ba2—Br4—La263.28 (6)
Br1vi—Ba1—Br1—La1iii173.39 (5)Br4iii—Ba2—Br4—La2−2.80 (5)
Br1vii—Ba1—Br1—La1iii−66.98 (6)Br1ii—Ba2—Br4—La2−119.13 (5)
Br1i—Ba1—Br1—Ba3iii53.75 (5)Br1—Ba2—Br4—La2−59.75 (5)
Br1ii—Ba1—Br1—Ba3iii113.02 (6)Br2—Ba2—Br4—La2121.51 (4)
Br1iii—Ba1—Br1—Ba3iii−126.25 (5)Br5ix—Ba2—Br4—La2−4.45 (8)
Br1iv—Ba1—Br1—Ba3iii−41 (100)Br5x—Ba2—Br4—La2127.37 (6)
Br1v—Ba1—Br1—Ba3iii−6.61 (5)Br6Axi—Ba2—Br4—La2−117.74 (7)
Br1vi—Ba1—Br1—Ba3iii173.39 (5)Br3—Ba2—Br4—Ba2xvii74.12 (5)
Br1vii—Ba1—Br1—Ba3iii−66.98 (6)Br4viii—Ba2—Br4—Ba2xvii−47.66 (4)
Br1i—Ba1—Br1—Ba2iii175.49 (4)Br4iii—Ba2—Br4—Ba2xvii−113.75 (4)
Br1ii—Ba1—Br1—Ba2iii−125.24 (2)Br1ii—Ba2—Br4—Ba2xvii129.92 (5)
Br1iii—Ba1—Br1—Ba2iii−4.51 (4)Br1—Ba2—Br4—Ba2xvii−170.70 (4)
Br1iv—Ba1—Br1—Ba2iii81 (100)Br2—Ba2—Br4—Ba2xvii10.56 (3)
Br1v—Ba1—Br1—Ba2iii115.12 (3)Br5ix—Ba2—Br4—Ba2xvii−115.39 (6)
Br1vi—Ba1—Br1—Ba2iii−64.88 (3)Br5x—Ba2—Br4—Ba2xvii16.43 (8)
Br1vii—Ba1—Br1—Ba2iii54.76 (2)Br6Axi—Ba2—Br4—Ba2xvii131.31 (6)
Br1i—Ba1—Br1—Ba2−54.85 (2)Br3—Ba2—Br4—Ba2ii−46.75 (5)
Br1ii—Ba1—Br1—Ba24.42 (4)Br4viii—Ba2—Br4—Ba2ii−168.54 (4)
Br1iii—Ba1—Br1—Ba2125.15 (2)Br4iii—Ba2—Br4—Ba2ii125.38 (3)
Br1iv—Ba1—Br1—Ba2−150 (100)Br1ii—Ba2—Br4—Ba2ii9.05 (4)
Br1v—Ba1—Br1—Ba2−115.21 (3)Br1—Ba2—Br4—Ba2ii68.43 (4)
Br1vi—Ba1—Br1—Ba264.79 (3)Br2—Ba2—Br4—Ba2ii−110.31 (4)
Br1vii—Ba1—Br1—Ba2−175.58 (4)Br5ix—Ba2—Br4—Ba2ii123.73 (5)
Br3—Ba2—Br1—La1iii−69.57 (4)Br5x—Ba2—Br4—Ba2ii−104.45 (7)
Br4viii—Ba2—Br1—La1iii74.96 (5)Br6Axi—Ba2—Br4—Ba2ii10.44 (8)
Br4iii—Ba2—Br1—La1iii128.07 (4)Br6Axii—Ba3—Br6A—La1xv0.0
Br1ii—Ba2—Br1—La1iii−118.64 (4)Br5xiii—Ba3—Br6A—La1xv−68.45 (3)
Br2—Ba2—Br1—La1iii−170.37 (10)Br5xiv—Ba3—Br6A—La1xv68.45 (3)
Br4—Ba2—Br1—La1iii−174.58 (4)Br1ii—Ba3—Br6A—La1xv119.19 (8)
Br5ix—Ba2—Br1—La1iii38.07 (4)Br1i—Ba3—Br6A—La1xv−119.19 (8)
Br5x—Ba2—Br1—La1iii0.80 (5)Br3—Ba3—Br6A—La1xv141.58 (3)
Br6Axi—Ba2—Br1—La1iii−36.35 (5)Br3xi—Ba3—Br6A—La1xv−141.58 (3)
Br3—Ba2—Br1—Ba3iii−69.57 (4)Br6B—Ba3—Br6A—La1xv0.0
Br4viii—Ba2—Br1—Ba3iii74.96 (5)Br6Bxv—Ba3—Br6A—La1xv0.0
Br4iii—Ba2—Br1—Ba3iii128.07 (4)Br6Axii—Ba3—Br6A—Ba3xv0.0
Br1ii—Ba2—Br1—Ba3iii−118.64 (4)Br5xiii—Ba3—Br6A—Ba3xv−68.45 (3)
Br2—Ba2—Br1—Ba3iii−170.37 (10)Br5xiv—Ba3—Br6A—Ba3xv68.45 (3)
Br4—Ba2—Br1—Ba3iii−174.58 (4)Br1ii—Ba3—Br6A—Ba3xv119.19 (8)
Br5ix—Ba2—Br1—Ba3iii38.07 (4)Br1i—Ba3—Br6A—Ba3xv−119.19 (8)
Br5x—Ba2—Br1—Ba3iii0.80 (5)Br3—Ba3—Br6A—Ba3xv141.58 (3)
Br6Axi—Ba2—Br1—Ba3iii−36.35 (5)Br3xi—Ba3—Br6A—Ba3xv−141.58 (3)
Br3—Ba2—Br1—Ba144.70 (5)Br6B—Ba3—Br6A—Ba3xv0.0
Br4viii—Ba2—Br1—Ba1−170.76 (4)Br6Bxv—Ba3—Br6A—Ba3xv0.0
Br4iii—Ba2—Br1—Ba1−117.65 (4)Br6Axii—Ba3—Br6A—Ba2xvi−104.22 (5)
Br1ii—Ba2—Br1—Ba1−4.36 (4)Br5xiii—Ba3—Br6A—Ba2xvi−172.66 (6)
Br2—Ba2—Br1—Ba1−56.10 (13)Br5xiv—Ba3—Br6A—Ba2xvi−35.77 (5)
Br4—Ba2—Br1—Ba1−60.30 (4)Br1ii—Ba3—Br6A—Ba2xvi14.97 (12)
Br5ix—Ba2—Br1—Ba1152.34 (5)Br1i—Ba3—Br6A—Ba2xvi136.60 (6)
Br5x—Ba2—Br1—Ba1115.08 (4)Br3—Ba3—Br6A—Ba2xvi37.37 (5)
Br6Axi—Ba2—Br1—Ba177.92 (6)Br3xi—Ba3—Br6A—Ba2xvi114.20 (7)
Br3—Ba2—Br1—Ba2iii171.61 (3)Br6B—Ba3—Br6A—Ba2xvi−104.22 (5)
Br4viii—Ba2—Br1—Ba2iii−43.86 (6)Br6Bxv—Ba3—Br6A—Ba2xvi−104.22 (5)
Br4iii—Ba2—Br1—Ba2iii9.25 (4)Br6Axii—Ba3—Br6A—Ba2xi104.22 (5)
Br1ii—Ba2—Br1—Ba2iii122.54 (3)Br5xiii—Ba3—Br6A—Ba2xi35.77 (5)
Br2—Ba2—Br1—Ba2iii70.81 (12)Br5xiv—Ba3—Br6A—Ba2xi172.66 (6)
Br4—Ba2—Br1—Ba2iii66.60 (4)Br1ii—Ba3—Br6A—Ba2xi−136.60 (6)
Br5ix—Ba2—Br1—Ba2iii−80.75 (5)Br1i—Ba3—Br6A—Ba2xi−14.97 (12)
Br5x—Ba2—Br1—Ba2iii−118.02 (5)Br3—Ba3—Br6A—Ba2xi−114.20 (7)
Br6Axi—Ba2—Br1—Ba2iii−155.17 (7)Br3xi—Ba3—Br6A—Ba2xi−37.37 (5)
Br3—Ba2—Br2—Ba2xvi0.0Br6B—Ba3—Br6A—Ba2xi104.22 (5)
Br4viii—Ba2—Br2—Ba2xvi−131.87 (3)Br6Bxv—Ba3—Br6A—Ba2xi104.22 (5)
Br4iii—Ba2—Br2—Ba2xvi162.98 (4)Br6Axii—Ba3—Br6B—Br6Bxii180.0
Br1ii—Ba2—Br2—Ba2xvi58.74 (3)Br6A—Ba3—Br6B—Br6Bxii0.0
Br1—Ba2—Br2—Ba2xvi106.71 (12)Br5xiii—Ba3—Br6B—Br6Bxii86.61 (10)
Br4—Ba2—Br2—Ba2xvi111.28 (3)Br5xiv—Ba3—Br6B—Br6Bxii−86.61 (10)
Br5ix—Ba2—Br2—Ba2xvi−107.23 (4)Br1ii—Ba3—Br6B—Br6Bxii−136.69 (10)
Br5x—Ba2—Br2—Ba2xvi−65.25 (3)Br1i—Ba3—Br6B—Br6Bxii136.69 (10)
Br6Axi—Ba2—Br2—Ba2xvi−19.29 (6)Br3—Ba3—Br6B—Br6Bxii−48.58 (14)
Br3—Ba2—Br2—Ba2viii121.314 (8)Br3xi—Ba3—Br6B—Br6Bxii48.58 (14)
Br4viii—Ba2—Br2—Ba2viii−10.56 (3)Br6Bxv—Ba3—Br6B—Br6Bxii0.0
Br4iii—Ba2—Br2—Ba2viii−75.71 (4)Br6Axii—Ba3—Br6B—Br6Bxv180.0
Br1ii—Ba2—Br2—Ba2viii−179.94 (3)Br6A—Ba3—Br6B—Br6Bxv0.0
Br1—Ba2—Br2—Ba2viii−131.98 (12)Br5xiii—Ba3—Br6B—Br6Bxv86.61 (10)
Br4—Ba2—Br2—Ba2viii−127.41 (3)Br5xiv—Ba3—Br6B—Br6Bxv−86.61 (10)
Br5ix—Ba2—Br2—Ba2viii14.08 (4)Br1ii—Ba3—Br6B—Br6Bxv−136.69 (10)
Br5x—Ba2—Br2—Ba2viii56.06 (2)Br1i—Ba3—Br6B—Br6Bxv136.69 (10)
Br6Axi—Ba2—Br2—Ba2viii102.03 (6)Br3—Ba3—Br6B—Br6Bxv−48.58 (14)
Br3—Ba2—Br2—Ba2xvii−121.314 (12)Br3xi—Ba3—Br6B—Br6Bxv48.58 (14)
Br4viii—Ba2—Br2—Ba2xvii106.82 (3)Br6Axii—Ba3—Br6B—Br6Bxx180.0
Br4iii—Ba2—Br2—Ba2xvii41.67 (4)Br6A—Ba3—Br6B—Br6Bxx0.0
Br1ii—Ba2—Br2—Ba2xvii−62.57 (2)Br5xiii—Ba3—Br6B—Br6Bxx86.61 (10)
Br1—Ba2—Br2—Ba2xvii−14.60 (11)Br5xiv—Ba3—Br6B—Br6Bxx−86.61 (10)
Br4—Ba2—Br2—Ba2xvii−10.03 (3)Br1ii—Ba3—Br6B—Br6Bxx−136.69 (10)
Br5ix—Ba2—Br2—Ba2xvii131.46 (5)Br1i—Ba3—Br6B—Br6Bxx136.69 (10)
Br5x—Ba2—Br2—Ba2xvii173.43 (3)Br3—Ba3—Br6B—Br6Bxx−48.58 (14)
Br6Axi—Ba2—Br2—Ba2xvii−140.60 (6)Br3xi—Ba3—Br6B—Br6Bxx48.58 (14)
Br6Axii—Ba3—Br3—La1xi−150.15 (11)Br6Bxv—Ba3—Br6B—Br6Bxx0.0
Br6A—Ba3—Br3—La1xi74.99 (4)Br6Axii—Ba3—Br6B—La1xii0.0
Br5xiii—Ba3—Br3—La1xi26.19 (6)Br6A—Ba3—Br6B—La1xii180.0
Br5xiv—Ba3—Br3—La1xi162.16 (4)Br5xiii—Ba3—Br6B—La1xii−93.39 (10)
Br1ii—Ba3—Br3—La1xi−120.93 (4)Br5xiv—Ba3—Br6B—La1xii93.39 (10)
Br1i—Ba3—Br3—La1xi−59.49 (3)Br1ii—Ba3—Br6B—La1xii43.31 (10)
Br3xi—Ba3—Br3—La1xi0.0Br1i—Ba3—Br6B—La1xii−43.31 (10)
Br6B—Ba3—Br3—La1xi125.4 (2)Br3—Ba3—Br6B—La1xii131.42 (14)
Br6Bxv—Ba3—Br3—La1xi110.05 (17)Br3xi—Ba3—Br6B—La1xii−131.42 (14)
Br6Axii—Ba3—Br3—Ba3xi−150.15 (11)Br6Bxv—Ba3—Br6B—La1xii180.0
Br6A—Ba3—Br3—Ba3xi74.99 (4)Br6Axii—Ba3—Br6B—Ba3xii0.0
Br5xiii—Ba3—Br3—Ba3xi26.19 (6)Br6A—Ba3—Br6B—Ba3xii180.0
Br5xiv—Ba3—Br3—Ba3xi162.16 (4)Br5xiii—Ba3—Br6B—Ba3xii−93.39 (10)
Br1ii—Ba3—Br3—Ba3xi−120.93 (4)Br5xiv—Ba3—Br6B—Ba3xii93.39 (10)
Br1i—Ba3—Br3—Ba3xi−59.49 (3)Br1ii—Ba3—Br6B—Ba3xii43.31 (10)
Br3xi—Ba3—Br3—Ba3xi0.0Br1i—Ba3—Br6B—Ba3xii−43.31 (10)
Br6B—Ba3—Br3—Ba3xi125.4 (2)Br3—Ba3—Br6B—Ba3xii131.42 (14)
Br6Bxv—Ba3—Br3—Ba3xi110.05 (17)Br3xi—Ba3—Br6B—Ba3xii−131.42 (14)
Br6Axii—Ba3—Br3—Ba2−34.59 (12)Br6Bxv—Ba3—Br6B—Ba3xii180.0
Br6A—Ba3—Br3—Ba2−169.45 (6)La1xviii—Br5—La2—Br5vi0.77 (6)
Br5xiii—Ba3—Br3—Ba2141.75 (7)Ba3xviii—Br5—La2—Br5vi0.77 (6)
Br5xiv—Ba3—Br3—Ba2−82.28 (5)Ba2xix—Br5—La2—Br5vi−107.10 (4)
Br1ii—Ba3—Br3—Ba2−5.37 (4)Ba2x—Br5—La2—Br5vi105.98 (3)
Br1i—Ba3—Br3—Ba256.07 (6)La1xviii—Br5—La2—Br5ii−64.11 (7)
Br3xi—Ba3—Br3—Ba2115.56 (4)Ba3xviii—Br5—La2—Br5ii−64.11 (7)
Br6B—Ba3—Br3—Ba2−119.1 (2)Ba2xix—Br5—La2—Br5ii−171.99 (3)
Br6Bxv—Ba3—Br3—Ba2−134.39 (17)Ba2x—Br5—La2—Br5ii41.09 (5)
Br6Axii—Ba3—Br3—Ba2xvi88.72 (10)La1xviii—Br5—La2—Br5iii65.66 (7)
Br6A—Ba3—Br3—Ba2xvi−46.14 (4)Ba3xviii—Br5—La2—Br5iii65.66 (7)
Br5xiii—Ba3—Br3—Ba2xvi−94.93 (8)Ba2xix—Br5—La2—Br5iii−42.21 (6)
Br5xiv—Ba3—Br3—Ba2xvi41.04 (4)Ba2x—Br5—La2—Br5iii170.87 (3)
Br1ii—Ba3—Br3—Ba2xvi117.95 (5)La1xviii—Br5—La2—Br4−108.12 (10)
Br1i—Ba3—Br3—Ba2xvi179.38 (4)Ba3xviii—Br5—La2—Br4−108.12 (10)
Br3xi—Ba3—Br3—Ba2xvi−121.12 (3)Ba2xix—Br5—La2—Br4144.01 (7)
Br6B—Ba3—Br3—Ba2xvi4.2 (2)Ba2x—Br5—La2—Br4−2.91 (9)
Br6Bxv—Ba3—Br3—Ba2xvi−11.07 (17)La1xviii—Br5—La2—Br4iii−141.98 (8)
Br4viii—Ba2—Br3—Ba3169.88 (4)Ba3xviii—Br5—La2—Br4iii−141.98 (8)
Br4iii—Ba2—Br3—Ba332.77 (17)Ba2xix—Br5—La2—Br4iii110.15 (4)
Br1ii—Ba2—Br3—Ba35.14 (4)Ba2x—Br5—La2—Br4iii−36.77 (4)
Br1—Ba2—Br3—Ba3−44.94 (5)La1xviii—Br5—La2—Br4ii109.38 (11)
Br2—Ba2—Br3—Ba3118.59 (4)Ba3xviii—Br5—La2—Br4ii109.38 (11)
Br4—Ba2—Br3—Ba359.07 (5)Ba2xix—Br5—La2—Br4ii1.51 (10)
Br5ix—Ba2—Br3—Ba3−114.79 (4)Ba2x—Br5—La2—Br4ii−145.42 (8)
Br5x—Ba2—Br3—Ba3−154.28 (6)La1xviii—Br5—La2—Br4vi141.89 (9)
Br6Axi—Ba2—Br3—Ba3−78.77 (7)Ba3xviii—Br5—La2—Br4vi141.89 (9)
Br4viii—Ba2—Br3—La1xi−72.27 (6)Ba2xix—Br5—La2—Br4vi34.02 (4)
Br4iii—Ba2—Br3—La1xi150.61 (13)Ba2x—Br5—La2—Br4vi−112.90 (4)
Br1ii—Ba2—Br3—La1xi122.99 (5)Ba2xvii—Br4—La2—Br587.56 (9)
Br1—Ba2—Br3—La1xi72.91 (4)Ba2ii—Br4—La2—Br5−160.15 (7)
Br2—Ba2—Br3—La1xi−123.56 (3)Ba2—Br4—La2—Br5−31.19 (10)
Br4—Ba2—Br3—La1xi176.92 (4)Ba2xvii—Br4—La2—Br5vi−38.25 (4)
Br5ix—Ba2—Br3—La1xi3.06 (5)Ba2ii—Br4—La2—Br5vi74.05 (5)
Br5x—Ba2—Br3—La1xi−36.43 (3)Ba2—Br4—La2—Br5vi−157.00 (5)
Br6Axi—Ba2—Br3—La1xi39.07 (6)Ba2xvii—Br4—La2—Br5ii42.63 (4)
Br4viii—Ba2—Br3—Ba3xi−72.27 (6)Ba2ii—Br4—La2—Br5ii154.93 (5)
Br4iii—Ba2—Br3—Ba3xi150.61 (13)Ba2—Br4—La2—Br5ii−76.12 (4)
Br1ii—Ba2—Br3—Ba3xi122.99 (5)Ba2xvii—Br4—La2—Br5iii−82.52 (9)
Br1—Ba2—Br3—Ba3xi72.91 (4)Ba2ii—Br4—La2—Br5iii29.78 (11)
Br2—Ba2—Br3—Ba3xi−123.56 (3)Ba2—Br4—La2—Br5iii158.74 (8)
Br4—Ba2—Br3—Ba3xi176.92 (4)Ba2xvii—Br4—La2—Br4iii121.58 (5)
Br5ix—Ba2—Br3—Ba3xi3.06 (5)Ba2ii—Br4—La2—Br4iii−126.12 (2)
Br5x—Ba2—Br3—Ba3xi−36.43 (3)Ba2—Br4—La2—Br4iii2.83 (5)
Br6Axi—Ba2—Br3—Ba3xi39.07 (6)Ba2xvii—Br4—La2—Br4ii−115.43 (5)
Br4viii—Ba2—Br3—Ba2xvi51.29 (3)Ba2ii—Br4—La2—Br4ii−3.13 (5)
Br4iii—Ba2—Br3—Ba2xvi−85.82 (14)Ba2—Br4—La2—Br4ii125.82 (2)
Br1ii—Ba2—Br3—Ba2xvi−113.45 (3)Ba2xvii—Br4—La2—Br4vi−176.92 (4)
Br1—Ba2—Br3—Ba2xvi−163.52 (4)Ba2ii—Br4—La2—Br4vi−64.63 (4)
Br2—Ba2—Br3—Ba2xvi0.0Ba2—Br4—La2—Br4vi64.33 (3)
Br4—Ba2—Br3—Ba2xvi−59.51 (2)
Symmetry codes: (i) y, −x+2, −z; (ii) y, −x+2, z; (iii) −y+2, x, z; (iv) −x+2, −y+2, −z; (v) x, y, −z; (vi) −x+2, −y+2, z; (vii) −y+2, x, −z; (viii) y+1/2, −x+3/2, −z+1/2; (ix) −y+5/2, x−1/2, −z+1/2; (x) −x+5/2, −y+3/2, −z+1/2; (xi) −x+2, −y+1, −z; (xii) −y+1, x, z; (xiii) x−1/2, y−1/2, z−1/2; (xiv) x−1/2, y−1/2, −z+1/2; (xv) y, −x+1, −z; (xvi) −x+2, −y+1, z; (xvii) −y+3/2, x−1/2, −z+1/2; (xviii) x+1/2, y+1/2, z+1/2; (xix) y+1/2, −x+5/2, −z+1/2; (xx) −x+1, −y+1, −z.

Experimental details

Crystal data
Chemical formulaBa11La4Br34
Mr4783.10
Crystal system, space groupTetragonal, I4/m
Temperature (K)150
a, c (Å)11.909 (3), 22.888 (5)
V (Å3)3246.2 (10)
Z2
Radiation typeMo Kα
µ (mm−1)30.05
Crystal size (mm)0.25 × 0.15 × 0.1
Data collection
DiffractometerBruker SMART1000 CCD area-detector
Absorption correctionMulti-scan
(SADABS; Sheldrick, 1996)
Tmin, Tmax0.141, 0.403
No. of measured, independent and
observed [I > 2σ(I)] reflections		12169, 1687, 1193
Rint0.168
(sin θ/λ)max (Å−1)0.625
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.049, 0.118, 1.00
No. of reflections1687
No. of parameters63
(Δ/σ)max0.100
Δρmax, Δρmin (e Å−3)5.72, −3.31

Computer programs: SMART (Bruker, 2007), SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), DIAMOND (Brandenburg, 2005), publCIF (Westrip, 2010).

Observed and calculated structure factors of BA11La4 Br34 top
hklFoFcshklFoFcshklFoFcshklFoFcshklFoFcs
11076744231272273744277687-25330931150641311276
02099897-3411581384-352155165405310911095252641051137
22011585814171769324-15269697253515524104642031854
130261025341494611152322306845338036876642912816
33091785222-4514429153521301505-5632592557-574498022
040435416-25120319445522692665-363362124-374556414
44028328550511501414-4621961885-163788110-17441640612
-3505235041025181707-26225324051631851866174931058
-15029102845182938062599413363894862103741061098
1501631608-5611061107262150159556359153895742872889
3502502317-36152050594621171157-67336535877741982027
5504013919-16187977662625614-4735975739-6843313479
-460321333516181937-57299899-27362961915-4843563457
-26015261646403612832674-37224124250735064708-284575820
06041438711561841149-1721401496273345331508412413410
2602081999-67121020961722812765473345342842392326
4601901917-47121820253721561415-7833503331068412011910
6604884745-27167701057233533-583320306988418419112
-5702913290714815197720421-3832272187-794708026
-3702522609271211621-682836913-18359555810-5943993988
-17087981818471677413-482237228618364764811-3941311359
17032633511671394739-28211811793834354244-1943223046
37055552311-78118918410082031583377371941019611
57084077118-5815669202821261199783406380173941891938
77082977535-3813583519482261625-89323523014594626826
-680100898027-1812352145682625023-6931701859794364036
-480437446181812993016882727622-493228229799423621114
-28046446824581828614-79236635311-2932932786-810418217312
08074872078129126714-592261725093477328-61043283197
28015217812-89117015411-39231331072935435379-410414014611
4801162107833-6910151-19234431464933142967-21049310216
68061655942-4911801898192104113126932072041401042742847
880392538-29161802339290901489350154921042852988
-7901261471809177821659232930011-91034724312541042152188
-5908077781229160452379221621415-710324624810610455855
-3909510621491165162999216615-51034550448104457444
-19061359416691451545-810213110919-310370665291010430827833
19011612515891021-6102799223-110311212014-91140121
3907812225-7101494548-4102424941110314416110-7114597958
590727732-51013083127-210234183331031741649-511418118611
79038733542-310118719890102748119510335832613-31149910717
9900461-110147345992102818417710342536328-11144264189
-81001491762611011591689410245184591033513092211141029415
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-2100481348710142474110102998339-2113804420711411411120
01001063103822910129327131-9112051011356155714911411512726
210090684831-10111795279-7112284278172113888718-812430628715
4100534453-811122523117-51122102141041131067616-61240131
6100881834-61110481-3112473146611333831422-41242923019
810042639154-41119711118-11120321811316516321-212412213518
1010055245757-2111329328711123022907-712331131213012410811116
-911023322124011144854431121992109-51232262331021242902888
-7110341305252111154153105112545354-31231781891241242282199
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1110310301161011123715948-61224847475123765729-3134051
311031731010-71218610437-41222947297123825032-11340151
511067861343-512114515815-212221921511-6133475546113417518513
711045541862-312160974301220131-41334284428313428726410
911026022231-1121544754212212513614-213321521612513420918026
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012020020814-613120921414-513211515322-3143683467414411910533
212025125513-41313072909-313215016515-114353555010-1251821678
412040638826-2131759932-1132228239101143120100191252422273
6120918788860131604241113217718411314310710323-2351441503
81204233695121316119433132996920114948430351861755
-71307679764131179185125132252124024168170923559457812
-51303543371961318253347132298241252242992796-3452021913
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-113024727513-314120922814-2142719443134652633121452702876
113052054113-11412362401001424810473342762844345446412
313029529712114112014217214212210919-2442802934-45552749310
5130292629314111911819414278207804430821-25576826
713033553351417211971013168181624441239780551821737
-4140324328261121681724-123557344445270112551081086
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01404854831222201110331141083-15498956-5653413219
214047346719-1322962634-3431131111618154103975-3652232304
41405545462413259406-14360059312354811078-1651381458
0113355-242105796143377386855413113461651391405
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03114913352421311244-4531791574-26417419745651721496
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0751831695-28614714293871371368-798971232249963460513
2753212310861571568587899013-5981521591269931231017
4752662486286433421678729126316-39818819098990271
675109117104861271429-89739637822-1982282097-910927427615
-7854724768619720011-6977380271982112097-710928428919
-585023188665458331-497510513839814515810-510916919312
-3858210513-79634533516-29705159811711513-31093673619
-1851221088-596222321097014179812510714-11099910316
1851211269-396100996117297211121998613160110910812113
3852332356-19639240254971861898-8108287273109261226
58517017271961011111269776065343-610813217115510917716812
785200180939676941789714113915-41082552568710922522415
-8952041821059646141918-910710012827-21083673566910910210733
-695249245779679272541-71073873831401081621789-811911310024
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095748316-6106525851-11072726276108281728-21192512588
295858614-4106111126141107020181083883783001195955966
4953283056-2106599581731074232421010827652721192412559
6951991741001063333276510713915313-911858101574119879722
8952942761821065785519710740233932-71182382261190421
-91051518144106529494159107716071-511818017214811917917320
-71050191610618818212-811721721514-31180641-712910514352
-5105648026810622419116-6117636762-111810813419-512910512326
-310581103181010631629234-411728112811180201-312912612717
-11052122199-911612611651-2117376373731181149916-112911011819
110511713812-71164934851401172882728511820620811112921721110
310513013012-511622323212211754253997118726947312933333814
510511511614-31162252331041172572351391180471512915515617
71050131-1116757429611735730621-612820220915-413923426213
910529322521111615217312811710913549-41283383399-2139505249
-811513212924311678975316-71270221-212819922313013912615918
-611520221313511658453735-5127193206140128796826213910510322
-411582862471160121-31279810522212816718012413913916617
-21157078289116976478-112716618212412831831413-114921220127
011511112214-81262112203311273683618612825421222114911743117
211510612315-61264844981231271129818-513814311028001020319
411528327-4126317319951271009323-313842174211102442434
61151008621-212649550310712720317620-113841124102102692763
81151189123012617819112-613737438021113876543222101551565
-7125128149222126717630-413733031314313816614019-13102182165
-5125011412613513715-21374324389513896425013102792816
-31254853476126176165180137695837-21481391393933103283578
-112519419211812682888221376312550148856251-24102282417
112515015913-5136229215144137717440214863346304102953078
31252712779-313614215016613770687001911510542410537612
5125333433-11364774918-314738238818-12922624854410861068
7125582357113644346118-1147140151241291059111214-3510474
-6135869147313619218513114721620514-2391892007-15104324328
-413549304951362872611931472792821803925232515100111
-21359913226-414695319400893890466239045135101511576
0135231723-2146817942118202819-34979979525551034634115
2135227223110146263276110283403347-1492322206-461050450715
413513182172146262264122283013294149494813-2610911039
6135958347414630233533-1382512508349292304606100291
-314531563101746743971382813017-459365231261048249310
-114510610723-127803845243382022056-259467475134610403240
11451059522-23752254714-2481471514059811809196610121211
31457263710373914061404823123882592212415-57108912517
11665515237263126248166171445954754514-3710071
02641941312-34714014044482212157-5692452469-17102362448
2262562595-1471571375-3581761914-369242251717103383488
136492467101471101185-1582052045-16921822183710021
3362592456347148165415820419961692432506571039540916
-24672656-45719621153582902955369305319477109710318
04655254912-25772967558151161656928327211-681011513615
4463845180571291375-46840039912-67948247423-48101781818
-356323319625755554811-26864729-47951650816-28103173179
-1561451437457800765210682452586-2795455351308101251439
156452012-567144145626889103807919819282810432743
3562682677-36754641246863631427943472748101591648
5561458144437-1676676116682011911347979881368100301
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0665555431156755151519-1782462388-58930330210-591032834017
2665625689-6775772231781031168-38969267214-39104714639
4662752788-47732131373780231-18950951114-19102662578
666566220-27735135195781261188189362370819104134177
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1761413146120677321232-28812714810-89921320414991016215921
3765095049-787205203140882862916-69940841221-81010603960
57619718110-5875851232883903767-499445744-6101020220011
-410100281011119293191131226025916-4614524839-6915738834
-210102272338211111371391431312908847-26141421537-491510511522
01010911141741111826827011367767750614523322-2915231722
210108684186111112111622-121311812252614748014091527929612
410102642718-512116896671213226213446141241239291511211515
6101015317716-31211759734-231310011186614245824491513715613
81010728172-112111961921203131241296-5714144914691515217815
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11110373437-213114010393413352366557142572669-1101511913115
3111032533910013111049223-4513273274877149298221101526327512
511102134212131119121113-251382682925-681458755831015451044
71110272265264131172707205132162157-4814938223510150171
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012101311461622123123154-361364666229481422822910-2111513314517
212103233279-13121751925-1613229235868143033290111516418913
41210515151131243442671613231223881469884521115798630
612101271182333126496801036131992046-791414915117411150191
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113101461531844122002227-2713167174819142251211121512813020
3131026125011-3512302325100713282287939145044503121538541322
5131021424125-15124554521127131511557591412314015001652549810
0111483511151211211374713445843791428262711162592595
-121176967351244045710671336937114991405102162612676
12113619205512353835-781359256148-8101411065352216635715
-2311666511-461211512110-5813425741-610149311037-1316666914
03111361465-26121002104035-38131921908-410143427331316214521
23114824778061252952317-18132102108-2101472712633163113195
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-1411273627461210099113813780776212101474872704163603606
141111113076612123142125813138132124101481842524161101219
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Acknowledgements

This work was supported by the US Department of Homeland Security and carried out at the Lawrence Berkeley National Laboratory under U·S. Department of Energy Contract No. AC02–05CH11231.

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ISSN: 2056-9890
Volume 67| Part 10| October 2011| Pages i53-i54
https://doi.org/10.1107/S1600536811037354
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