research communications
Substitution of indium for chromium in TlIn5−xCrxSe8: of TlIn4.811(5)Cr0.189(5)Se8
aLaboratoire CRISMAT UMR6508, 6 Blvd du Maréchal Juin, 14050 Caen Cedex 4, France
*Correspondence e-mail: robin.lefevre@ensicaen.fr
The new thallium penta(indium/chromium) octaselenide, TlIn4.811(5)Cr0.189(5)Se8, has been synthesized by solid-state reaction. It crystallizes isotypically with TlIn5Se8 in the C2/m. Although the two Tl positions are disordered and only partially occupied, no Tl deficiency was observed. The insertion of chromium in the structure has been confirmed by EDS analysis. Chromium substitutes indium exclusively at one of three In sites, viz. at one of the positions with 2/m (Wyckoff position 2a). In the edge-sharing InSe6 octahedra, and (In,Cr)Se6 octahedra and InSe4 tetrahedra make up two types of columns that are linked into a framework in which two different types of channels parallel to [010] are present. The Tl atoms are located in the larger of the channels, whereas the other, smaller channel remains unoccupied.
Keywords: crystal structure; selenide; intermetallics; pseudo-hollandite; solid solution.
CCDC reference: 1535178
1. Chemical context
This study is part of an on-going project focused on low-dimensional chalcogenides with low
Quasi one-dimensional networks are of great interest for thermoelectric applications. Such structures can combine structural disorder, responsible for scattering of phonons, to an electronically conductive network.Recently, low thermal conductive compounds belonging to the family of pseudo-hollandites were studied. A thermoelectric figure of merit up to ZT = 0.5 at 800 K was found for TlCr5Se8 (Takahashi et al., 2013). This discovery inspired further studies on this class of materials. Pseudo-hollandites are compounds with general formula AM5X8, (A = alkali metal, alkaline earth metal, Tl; M = V, Ti, Cr; X = S, Se, Te), the structures of which are made up from CdI2-type layers and double chains of MX6 octahedra sharing edges and faces in such a way that channels are created along one axis in which the A cations are located. Monoclinic TlCr5Se8 and the related triclinic compound Ba0.5Cr5Se8 have thermal conductivities well below 1 W m−1 K−1 from room temperature to 873 K (Lefèvre et al., 2015, 2016). As part of our project, we successfully synthesized a of TlV5–xCrxSe8 (x = 0, 1, 2, 3, 4, 5) and studied the magnetism and thermoelectric properties of TlV5Se8 (Maier et al., 2015).
Working on a similar compound, monoclinic TlIn5Se8, we attempted to synthesize a TlIn5–xCrxSe8. Initially, the nominal composition TlIn4CrSe8 was chosen so that chromium fully substitutes indium at the octahedral site (Wyckoff position 2a) of TlIn5Se8. Here we present the structure of one compound of the series TlIn5–xCrxSe8 (x = 0.189) with only a partial substitution of indium for chromium at this site.
2. Structural commentary
The composition of the crystals as determined from the , both as individual atoms and in a polyhedral representation. All atoms in the (two Tl, one mixed-occupied In/Cr, two In and four Se sites) are located on special positions. Except Tl2 and mixed-occupied (In1/Cr) on positions with 2/m (Wyckoff positions 2d and 2a, respectively), all other atoms are located on a mirror plane (4i).
is in good agreement with the EDS analysis. The refined structure is represented in Fig. 1Indium atoms are found in octahedral (In1, In2) and tetrahedral (In3) environments by selenium atoms. Only one of the indium atoms, In1, shares its position with chromium in an octahedral environment. The (In1,Cr)Se6 and In2Se6 octahedra form two types of columns. One column is made up only of edge-sharing In2Se6 octahedra in a zigzag shape. The second column is made up of alternating (In1/Cr)Se6 octahedra and In3Se4 tetrahedra connected by edge-sharing, likewise in a zigzag shape. These two building units are linked together to form a framework in which two types of channels propagating parallel to [010] are present. One of the channels hosts the two partly occupied Tl atoms, while the other is smaller and thus empty. Compared to the pseudo-hollandite network, the infinite planes are broken into columns in the title structure, leaving a supplementary channel at the junction of the columns and the double chains.
The existence of the title 5–xCrxSe8 from x = 0 (Walther & Deiseroth, 1998) to x = 5 (Klepp & Boller, 1983), as explicited in Fig. 2a. Further, the decrease in the determined metal-to-metal and metal-to-selenium distances shows a clear trend in agreement with the increase of the chromium content (Fig. 2b,c).
is in agreement with the decrease or increase of unit-cell parameters of TlIn3. Synthesis and crystallization
To prevent oxidation of reactants and products, all manipulations were performed under
or vacuum (glove box or sealed containers). The elements, Cr (powder, 325 mesh, 99%), In (teardrops, 4 mm, 99.9%) and Se (shots, 99.999%), all from Alfa Aesar, were used as received; Tl (granules, 99.99%), as well from Alfa Aesar, received in water, was first rinsed and dried before being stored in a glovebox. The elements Tl, In, Cr and Se in the molar ratio 1:4:1:8 were loaded directly in a fused silica tube that was subsequently evacuated and flame sealed. The mixture was first heated up to 723 K within 7 h for half a day, and then to 1073 K in 7 h for half a day. The mixture was then cooled down to room temperature in 48 h. An intermediate annealing process at 873 K for 15 h was performed. Single crystals were extracted from the bulk.The bulk sample quality was checked by means of X-ray powder diffraction using a X-Pert Pro Panalytical diffractometer (Cu Kα1,2 radiations) equipped with a PIXCEL detector. Phase identification was performed with X'Pert HighScore plus (Panalytical, 2009). Phase analysis using X-ray powder diffraction revealed at first sight TlCr5Se8 (Klepp & Boller, 1983) and TlIn5Se8 (Walther & Deiseroth, 1998). However, the Bragg positions of these reflections were clearly shifted, pointing to the presence of a TlIn5–xCrxSe8 solid solution.
Energy Dispersive
(EDS) analyses were also performed to check the composition using a scanning electron microscope (SEM; ZEISS Supra 55, 15 kV). Analysis on basis of nine measured crystallites confirmed the presence of four elements, with a determined average molar composition of Tl 1.05; In 4.54; Cr 0.46; Se 9.1.4. Refinement
Crystal data, data collection and structure .
details are summarized in Table 1Structure solution using SUPERFLIP (Palatinus & Chapuis, 2007) led to one thallium site, three indium sites and four selenium sites. of Tl1 in position (0.5,0,0.5) resulted in large anisotropic displacement parameters. As previously reported, Tl1 usually is located at a partly occupied position around the center position with approximate coordinates of (0.46, 0, 0.52) (Walther & Deiseroth, 1998). Consideration of the split model (in addition, the In1 site occupancy refined to 0.81 while other indium sites were modelled as fully occupied) led to much more reasonable displacement parameters and improved reliability factors. At that step, the reliability factors were: GOF(all reflections) = 2.42 and wR (all reflections) = 0.056, while the maximum and minimum electron densities were +10.28 and −6.03 e− Å−3.
The insertion of chromium in the structure has been confirmed by EDS analysis. Consideration of a mixed-occupied In/Cr site for the original In1 position (same coordinates and anisotropic displacement parameters for the two atoms and full occupation for this site) led to a further improvement of reliability factors [GOF (all) = 2.06 and wR(all) = 0.0476] and a decrease of the residual electron densities to +9.71 and −5.83 e− Å−3. The maximum electron density was found on position (0, 0.5, 0.5). This position is between the partially occupied Tl1 atoms. Thus, a second partially occupied thallium atom, Tl2, was introduced. The two thallium sites are non-simultaneously occupied. The displacement parameter of Tl2 was modelled as isotropic due to its low occupancy compared to Tl1. Adding this second Tl site significantly reduced the residual electron density to final values of +1.41 and −1.69 e− Å−3. These density peaks are found at 0.82 and 0.73 Å, respectively, from atoms Se2 and In3.
Supporting information
CCDC reference: 1535178
https://doi.org/10.1107/S2056989017003292/wm5368sup1.cif
contains datablock I. DOI:Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S2056989017003292/wm5368Isup2.hkl
Data collection: APEX2 (Bruker, 2004); cell
SAINT (Bruker, 2004); data reduction: SAINT (Bruker, 2004); program(s) used to solve structure: SUPERFLIP (Palatinus & Chapuis, 2007); program(s) used to refine structure: JANA2006 (Petříček et al., 2014); molecular graphics: DIAMOND (Brandenburg & Putz, 2014); software used to prepare material for publication: JANA2006 (Petříček et al., 2014) and publCIF (Westrip, 2010).TlIn4.811Cr0.189Se8 | F(000) = 1187 |
Mr = 1398.3 | Dx = 6.274 Mg m−3 |
Monoclinic, C2/m | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2y | Cell parameters from 2692 reflections |
a = 19.8257 (18) Å | θ = 2.7–32.8° |
b = 3.9754 (4) Å | µ = 37.98 mm−1 |
c = 9.5881 (9) Å | T = 293 K |
β = 101.645 (5)° | Irregular, black |
V = 740.13 (12) Å3 | 0.13 × 0.11 × 0.10 mm |
Z = 2 |
Bruker APEXII CCD area detector diffractometer | 1537 independent reflections |
Radiation source: X-ray tube | 1181 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.028 |
Detector resolution: 8.3333 pixels mm-1 | θmax = 33.2°, θmin = 2.1° |
ω and φ scans | h = −30→26 |
Absorption correction: numerical (SADABS; Bruker, 2004) | k = −5→6 |
Tmin = 0.405, Tmax = 0.747 | l = −12→14 |
5647 measured reflections |
Refinement on F | 0 restraints |
R[F > 3σ(F)] = 0.030 | 4 constraints |
wR(F) = 0.031 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
S = 1.34 | (Δ/σ)max = 0.003 |
1537 reflections | Δρmax = 1.41 e Å−3 |
50 parameters | Δρmin = −1.69 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Tl1 | 0.46491 (5) | 0 | 0.52551 (8) | 0.0407 (3) | 0.4631 (16) |
Tl2 | 0 | 0.5 | 0.5 | 0.032 (2)* | 0.074 (3) |
In1 | 0 | 0 | 0 | 0.0155 (2) | 0.811 (5) |
Cr | 0 | 0 | 0 | 0.0155 (2) | 0.189 (5) |
In2 | 0.28034 (3) | 0 | 0.66298 (5) | 0.02131 (15) | |
In3 | 0.36250 (2) | 0 | 0.10972 (5) | 0.02052 (15) | |
Se1 | 0.24067 (3) | 0 | 0.15323 (6) | 0.01295 (17) | |
Se2 | 0.16279 (4) | 0 | 0.47058 (7) | 0.0197 (2) | |
Se3 | 0.58556 (3) | 0 | 0.11945 (6) | 0.01640 (19) | |
Se4 | 0.06189 (3) | 0 | 0.76833 (7) | 0.01829 (19) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Tl1 | 0.0434 (6) | 0.0352 (4) | 0.0376 (4) | 0 | −0.0058 (3) | 0 |
In1 | 0.0110 (4) | 0.0129 (4) | 0.0240 (4) | 0 | 0.0069 (3) | 0 |
Cr | 0.0110 (4) | 0.0129 (4) | 0.0240 (4) | 0 | 0.0069 (3) | 0 |
In2 | 0.0346 (3) | 0.0138 (2) | 0.01692 (19) | 0 | 0.00868 (19) | 0 |
In3 | 0.0158 (2) | 0.0166 (2) | 0.0327 (3) | 0 | 0.01323 (19) | 0 |
Se1 | 0.0129 (3) | 0.0129 (3) | 0.0142 (3) | 0 | 0.0053 (2) | 0 |
Se2 | 0.0256 (4) | 0.0174 (3) | 0.0183 (3) | 0 | 0.0094 (2) | 0 |
Se3 | 0.0121 (3) | 0.0179 (3) | 0.0187 (3) | 0 | 0.0019 (2) | 0 |
Se4 | 0.0189 (3) | 0.0153 (3) | 0.0204 (3) | 0 | 0.0035 (2) | 0 |
Tl1—Tl1i | 3.9754 (8) | Cr—Se3xiii | 2.7122 (5) |
Tl1—Tl1ii | 3.9754 (8) | Cr—Se4xiv | 2.7460 (8) |
Tl1—Tl1iii | 1.5654 (15) | Cr—Se4viii | 2.7460 (8) |
Tl1—Tl2iv | 0.7827 (11) | In2—In2i | 3.9754 (8) |
Tl1—Se2v | 3.2249 (11) | In2—In2ii | 3.9754 (8) |
Tl1—Se2vi | 3.2249 (11) | In2—In2v | 3.6944 (8) |
Tl1—Se3iii | 3.7369 (13) | In2—In2vi | 3.6944 (8) |
Tl1—Se4iv | 3.3558 (9) | In2—Se1v | 2.7433 (6) |
Tl1—Se4vii | 3.3558 (9) | In2—Se1vi | 2.7433 (6) |
Tl1—Se4v | 3.4010 (9) | In2—Se2 | 2.6644 (9) |
Tl1—Se4vi | 3.4010 (9) | In2—Se2v | 2.7286 (7) |
Tl2—Tl2i | 3.9754 (8) | In2—Se2vi | 2.7286 (7) |
Tl2—Tl2ii | 3.9754 (8) | In2—Se3iii | 3.0300 (9) |
Tl2—Se2 | 3.8489 (8) | In3—In3i | 3.9754 (8) |
Tl2—Se2ii | 3.8489 (8) | In3—In3ii | 3.9754 (8) |
Tl2—Se2viii | 3.8489 (8) | In3—Se1 | 2.5328 (9) |
Tl2—Se2ix | 3.8489 (8) | In3—Se1xii | 3.5227 (7) |
Tl2—Se4 | 3.2865 (7) | In3—Se1xiii | 3.5227 (7) |
Tl2—Se4ii | 3.2865 (7) | In3—Se3xv | 2.6080 (9) |
Tl2—Se4viii | 3.2865 (7) | In3—Se4v | 2.6186 (6) |
Tl2—Se4ix | 3.2865 (7) | In3—Se4vi | 2.6186 (6) |
In1—In1i | 3.9754 (8) | Se1—Se1i | 3.9754 (8) |
In1—In1ii | 3.9754 (8) | Se1—Se1ii | 3.9754 (8) |
In1—Cri | 3.9754 (8) | Se1—Se1xii | 3.6278 (9) |
In1—Cr | 0 | Se1—Se1xiii | 3.6278 (9) |
In1—Crii | 3.9754 (8) | Se1—Se2 | 3.6795 (11) |
In1—In3x | 3.6941 (6) | Se1—Se3x | 3.6207 (9) |
In1—In3xi | 3.6941 (6) | Se1—Se3xi | 3.6207 (9) |
In1—In3xii | 3.6941 (6) | Se2—Se2i | 3.9754 (8) |
In1—In3xiii | 3.6941 (6) | Se2—Se2ii | 3.9754 (8) |
In1—Se3x | 2.7122 (5) | Se2—Se2v | 3.9294 (10) |
In1—Se3xi | 2.7122 (5) | Se2—Se2vi | 3.9294 (10) |
In1—Se3xii | 2.7122 (5) | Se2—Se3x | 3.9432 (9) |
In1—Se3xiii | 2.7122 (5) | Se2—Se3xi | 3.9432 (9) |
In1—Se4xiv | 2.7460 (8) | Se2—Se4 | 3.8022 (11) |
In1—Se4viii | 2.7460 (8) | Se3—Se3i | 3.9754 (8) |
Cr—Cri | 3.9754 (8) | Se3—Se3ii | 3.9754 (8) |
Cr—Crii | 3.9754 (8) | Se3—Se3xv | 3.6905 (11) |
Cr—In3x | 3.6941 (6) | Se3—Se4xvi | 3.8558 (10) |
Cr—In3xi | 3.6941 (6) | Se3—Se4xvii | 3.8558 (10) |
Cr—In3xii | 3.6941 (6) | Se3—Se4v | 3.8633 (10) |
Cr—In3xiii | 3.6941 (6) | Se3—Se4vi | 3.8633 (10) |
Cr—Se3x | 2.7122 (5) | Se4—Se4i | 3.9754 (8) |
Cr—Se3xi | 2.7122 (5) | Se4—Se4ii | 3.9754 (8) |
Cr—Se3xii | 2.7122 (5) | ||
Tl1i—Tl1—Tl1ii | 180.0 (5) | In3xii—Se1—Se1xiii | 82.466 (16) |
Tl1i—Tl1—Tl1iii | 90.00 (2) | In3xii—Se1—Se2 | 108.174 (19) |
Tl1i—Tl1—Tl2iv | 90.00 (2) | In3xii—Se1—Se3x | 42.799 (14) |
Tl1i—Tl1—Se2v | 51.949 (18) | In3xii—Se1—Se3xi | 83.442 (16) |
Tl1i—Tl1—Se2vi | 128.05 (3) | In3xiii—Se1—Se1i | 124.351 (15) |
Tl1i—Tl1—Se3iii | 90.000 (18) | In3xiii—Se1—Se1ii | 55.649 (10) |
Tl1i—Tl1—Se4iv | 53.678 (14) | In3xiii—Se1—Se1xii | 82.466 (16) |
Tl1i—Tl1—Se4vii | 126.32 (2) | In3xiii—Se1—Se1xiii | 41.459 (14) |
Tl1i—Tl1—Se4v | 54.236 (14) | In3xiii—Se1—Se2 | 108.174 (19) |
Tl1i—Tl1—Se4vi | 125.76 (2) | In3xiii—Se1—Se3x | 83.442 (16) |
Tl1ii—Tl1—Tl1iii | 90.00 (2) | In3xiii—Se1—Se3xi | 42.799 (14) |
Tl1ii—Tl1—Tl2iv | 90.00 (2) | Se1i—Se1—Se1xii | 56.776 (11) |
Tl1ii—Tl1—Se2v | 128.05 (3) | Se1i—Se1—Se1xiii | 123.224 (17) |
Tl1ii—Tl1—Se2vi | 51.949 (18) | Se1i—Se1—Se3x | 56.703 (11) |
Tl1ii—Tl1—Se3iii | 90.000 (18) | Se1i—Se1—Se3xi | 123.297 (17) |
Tl1ii—Tl1—Se4iv | 126.32 (2) | Se1ii—Se1—Se1xii | 123.224 (17) |
Tl1ii—Tl1—Se4vii | 53.678 (14) | Se1ii—Se1—Se1xiii | 56.776 (11) |
Tl1ii—Tl1—Se4v | 125.76 (2) | Se1ii—Se1—Se3x | 123.297 (17) |
Tl1ii—Tl1—Se4vi | 54.236 (14) | Se1ii—Se1—Se3xi | 56.703 (11) |
Tl1iii—Tl1—Se2v | 138.86 (2) | Se1xii—Se1—Se1xiii | 66.448 (14) |
Tl1iii—Tl1—Se2vi | 138.86 (2) | Se1xii—Se1—Se2 | 142.961 (13) |
Tl1iii—Tl1—Se3iii | 134.67 (5) | Se1xii—Se1—Se3x | 81.396 (15) |
Tl1iii—Tl1—Se4iv | 78.22 (4) | Se1xii—Se1—Se3xi | 116.871 (19) |
Tl1iii—Tl1—Se4vii | 78.22 (4) | Se1xiii—Se1—Se2 | 142.961 (13) |
Tl1iii—Tl1—Se4v | 75.00 (4) | Se1xiii—Se1—Se3x | 116.871 (19) |
Tl1iii—Tl1—Se4vi | 75.00 (4) | Se1xiii—Se1—Se3xi | 81.396 (15) |
Tl2iv—Tl1—Se2v | 138.86 (3) | Se2—Se1—Se3x | 65.381 (17) |
Tl2iv—Tl1—Se2vi | 138.86 (3) | Se2—Se1—Se3xi | 65.381 (17) |
Tl2iv—Tl1—Se3iii | 134.67 (7) | Se3x—Se1—Se3xi | 66.594 (15) |
Tl2iv—Tl1—Se4iv | 78.22 (5) | Tl1v—Se2—Tl1vi | 76.10 (2) |
Tl2iv—Tl1—Se4vii | 78.22 (5) | Tl1v—Se2—Tl2i | 7.689 (13) |
Tl2iv—Tl1—Se4v | 75.00 (5) | Tl1v—Se2—Tl2 | 69.244 (19) |
Tl2iv—Tl1—Se4vi | 75.00 (5) | Tl1v—Se2—In2 | 124.82 (2) |
Se2v—Tl1—Se2vi | 76.10 (3) | Tl1v—Se2—In2v | 87.489 (18) |
Se2v—Tl1—Se3iii | 68.55 (2) | Tl1v—Se2—In2vi | 148.67 (3) |
Se2v—Tl1—Se4iv | 88.171 (18) | Tl1v—Se2—Se1 | 118.10 (2) |
Se2v—Tl1—Se4vii | 134.29 (3) | Tl1v—Se2—Se2i | 51.949 (16) |
Se2v—Tl1—Se4v | 69.98 (2) | Tl1v—Se2—Se2ii | 128.05 (2) |
Se2v—Tl1—Se4vi | 112.22 (3) | Tl1v—Se2—Se2v | 110.899 (15) |
Se2vi—Tl1—Se3iii | 68.55 (2) | Tl1v—Se2—Se2vi | 168.61 (2) |
Se2vi—Tl1—Se4iv | 134.29 (3) | Tl1v—Se2—Se3x | 61.888 (19) |
Se2vi—Tl1—Se4vii | 88.171 (18) | Tl1v—Se2—Se3xi | 98.64 (2) |
Se2vi—Tl1—Se4v | 112.22 (3) | Tl1v—Se2—Se4 | 57.184 (19) |
Se2vi—Tl1—Se4vi | 69.98 (2) | Tl1vi—Se2—Tl2i | 69.244 (19) |
Se3iii—Tl1—Se4iv | 65.75 (2) | Tl1vi—Se2—Tl2 | 7.689 (13) |
Se3iii—Tl1—Se4vii | 65.75 (2) | Tl1vi—Se2—In2 | 124.82 (2) |
Se3iii—Tl1—Se4v | 136.79 (2) | Tl1vi—Se2—In2v | 148.67 (3) |
Se3iii—Tl1—Se4vi | 136.79 (2) | Tl1vi—Se2—In2vi | 87.489 (18) |
Se4iv—Tl1—Se4vii | 72.64 (2) | Tl1vi—Se2—Se1 | 118.10 (2) |
Se4iv—Tl1—Se4v | 101.558 (16) | Tl1vi—Se2—Se2i | 128.05 (2) |
Se4iv—Tl1—Se4vi | 153.22 (4) | Tl1vi—Se2—Se2ii | 51.949 (16) |
Se4vii—Tl1—Se4v | 153.22 (4) | Tl1vi—Se2—Se2v | 168.61 (2) |
Se4vii—Tl1—Se4vi | 101.558 (16) | Tl1vi—Se2—Se2vi | 110.899 (15) |
Se4v—Tl1—Se4vi | 71.529 (19) | Tl1vi—Se2—Se3x | 98.64 (2) |
Tl1xi—Tl2—Tl1vi | 180.0 (5) | Tl1vi—Se2—Se3xi | 61.888 (19) |
Tl1xi—Tl2—Tl2i | 90 | Tl1vi—Se2—Se4 | 57.184 (19) |
Tl1xi—Tl2—Tl2ii | 90 | Tl2i—Se2—Tl2 | 62.186 (13) |
Tl1xi—Tl2—Se2 | 146.55 (2) | Tl2i—Se2—In2 | 125.34 (2) |
Tl1xi—Tl2—Se2ii | 146.55 (2) | Tl2i—Se2—In2v | 95.178 (13) |
Tl1xi—Tl2—Se2viii | 33.45 (2) | Tl2i—Se2—In2vi | 147.42 (2) |
Tl1xi—Tl2—Se2ix | 33.45 (2) | Tl2i—Se2—Se1 | 123.962 (15) |
Tl1xi—Tl2—Se4 | 88.30 (5) | Tl2i—Se2—Se2i | 58.907 (12) |
Tl1xi—Tl2—Se4ii | 88.30 (5) | Tl2i—Se2—Se2ii | 121.093 (19) |
Tl1xi—Tl2—Se4viii | 91.70 (5) | Tl2i—Se2—Se2v | 117.058 (10) |
Tl1xi—Tl2—Se4ix | 91.70 (5) | Tl2i—Se2—Se2vi | 167.79 (2) |
Tl1vi—Tl2—Tl2i | 90 | Tl2i—Se2—Se3x | 67.384 (13) |
Tl1vi—Tl2—Tl2ii | 90 | Tl2i—Se2—Se3xi | 97.822 (17) |
Tl1vi—Tl2—Se2 | 33.45 (2) | Tl2i—Se2—Se4 | 50.873 (12) |
Tl1vi—Tl2—Se2ii | 33.45 (2) | Tl2—Se2—In2 | 125.34 (2) |
Tl1vi—Tl2—Se2viii | 146.55 (2) | Tl2—Se2—In2v | 147.42 (2) |
Tl1vi—Tl2—Se2ix | 146.55 (2) | Tl2—Se2—In2vi | 95.178 (13) |
Tl1vi—Tl2—Se4 | 91.70 (5) | Tl2—Se2—Se1 | 123.962 (15) |
Tl1vi—Tl2—Se4ii | 91.70 (5) | Tl2—Se2—Se2i | 121.093 (19) |
Tl1vi—Tl2—Se4viii | 88.30 (5) | Tl2—Se2—Se2ii | 58.907 (12) |
Tl1vi—Tl2—Se4ix | 88.30 (5) | Tl2—Se2—Se2v | 167.79 (2) |
Tl2i—Tl2—Tl2ii | 180.0 (5) | Tl2—Se2—Se2vi | 117.058 (10) |
Tl2i—Tl2—Se2 | 58.907 (6) | Tl2—Se2—Se3x | 97.822 (17) |
Tl2i—Tl2—Se2ii | 121.093 (6) | Tl2—Se2—Se3xi | 67.384 (13) |
Tl2i—Tl2—Se2viii | 58.907 (6) | Tl2—Se2—Se4 | 50.873 (12) |
Tl2i—Tl2—Se2ix | 121.093 (6) | In2—Se2—In2v | 86.47 (2) |
Tl2i—Tl2—Se4 | 52.785 (7) | In2—Se2—In2vi | 86.47 (2) |
Tl2i—Tl2—Se4ii | 127.215 (7) | In2—Se2—Se1 | 96.79 (3) |
Tl2i—Tl2—Se4viii | 52.785 (7) | In2—Se2—Se2v | 43.875 (14) |
Tl2i—Tl2—Se4ix | 127.215 (7) | In2—Se2—Se2vi | 43.875 (14) |
Tl2ii—Tl2—Se2 | 121.093 (6) | In2—Se2—Se3x | 136.53 (2) |
Tl2ii—Tl2—Se2ii | 58.907 (6) | In2—Se2—Se3xi | 136.53 (2) |
Tl2ii—Tl2—Se2viii | 121.093 (6) | In2—Se2—Se4 | 89.96 (2) |
Tl2ii—Tl2—Se2ix | 58.907 (6) | In2v—Se2—In2vi | 93.52 (3) |
Tl2ii—Tl2—Se4 | 127.215 (7) | In2v—Se2—Se1 | 47.915 (14) |
Tl2ii—Tl2—Se4ii | 52.785 (7) | In2v—Se2—Se2i | 43.241 (14) |
Tl2ii—Tl2—Se4viii | 127.215 (7) | In2v—Se2—Se2ii | 136.76 (3) |
Tl2ii—Tl2—Se4ix | 52.785 (7) | In2v—Se2—Se2v | 42.593 (15) |
Se2—Tl2—Se2ii | 62.186 (10) | In2v—Se2—Se2vi | 90.05 (2) |
Se2—Tl2—Se2viii | 117.814 (10) | In2v—Se2—Se3x | 50.066 (15) |
Se2—Tl2—Se2ix | 180.0 (5) | In2v—Se2—Se3xi | 95.31 (2) |
Se2—Tl2—Se4 | 63.828 (16) | In2v—Se2—Se4 | 133.020 (14) |
Se2—Tl2—Se4ii | 100.580 (14) | In2vi—Se2—Se1 | 47.915 (14) |
Se2—Tl2—Se4viii | 79.420 (14) | In2vi—Se2—Se2i | 136.76 (3) |
Se2—Tl2—Se4ix | 116.172 (16) | In2vi—Se2—Se2ii | 43.241 (14) |
Se2ii—Tl2—Se2viii | 180.0 (5) | In2vi—Se2—Se2v | 90.05 (2) |
Se2ii—Tl2—Se2ix | 117.814 (10) | In2vi—Se2—Se2vi | 42.593 (15) |
Se2ii—Tl2—Se4 | 100.580 (14) | In2vi—Se2—Se3x | 95.31 (2) |
Se2ii—Tl2—Se4ii | 63.828 (16) | In2vi—Se2—Se3xi | 50.066 (15) |
Se2ii—Tl2—Se4viii | 116.172 (16) | In2vi—Se2—Se4 | 133.020 (14) |
Se2ii—Tl2—Se4ix | 79.420 (14) | Se1—Se2—Se2v | 67.339 (17) |
Se2viii—Tl2—Se2ix | 62.186 (10) | Se1—Se2—Se2vi | 67.339 (17) |
Se2viii—Tl2—Se4 | 79.420 (14) | Se1—Se2—Se3x | 56.591 (16) |
Se2viii—Tl2—Se4ii | 116.172 (16) | Se1—Se2—Se3xi | 56.591 (16) |
Se2viii—Tl2—Se4viii | 63.828 (16) | Se1—Se2—Se4 | 173.25 (2) |
Se2viii—Tl2—Se4ix | 100.580 (14) | Se2i—Se2—Se2ii | 180.0 (5) |
Se2ix—Tl2—Se4 | 116.172 (16) | Se2i—Se2—Se2v | 59.612 (13) |
Se2ix—Tl2—Se4ii | 79.420 (14) | Se2i—Se2—Se2vi | 120.388 (19) |
Se2ix—Tl2—Se4viii | 100.580 (14) | Se2i—Se2—Se3x | 59.729 (11) |
Se2ix—Tl2—Se4ix | 63.828 (16) | Se2i—Se2—Se3xi | 120.271 (16) |
Se4—Tl2—Se4ii | 74.429 (12) | Se2ii—Se2—Se2v | 120.388 (19) |
Se4—Tl2—Se4viii | 105.571 (12) | Se2ii—Se2—Se2vi | 59.612 (13) |
Se4—Tl2—Se4ix | 180.0 (5) | Se2ii—Se2—Se3x | 120.271 (16) |
Se4ii—Tl2—Se4viii | 180.0 (5) | Se2ii—Se2—Se3xi | 59.729 (11) |
Se4ii—Tl2—Se4ix | 105.571 (12) | Se2v—Se2—Se2vi | 60.777 (14) |
Se4viii—Tl2—Se4ix | 74.429 (12) | Se2v—Se2—Se3x | 92.659 (16) |
In1i—In1—In1ii | 180.0 (5) | Se2v—Se2—Se3xi | 123.81 (2) |
In1i—In1—In3x | 57.447 (5) | Se2v—Se2—Se4 | 118.249 (18) |
In1i—In1—In3xi | 122.553 (5) | Se2vi—Se2—Se3x | 123.81 (2) |
In1i—In1—In3xii | 57.447 (5) | Se2vi—Se2—Se3xi | 92.659 (16) |
In1i—In1—In3xiii | 122.553 (5) | Se2vi—Se2—Se4 | 118.249 (18) |
In1i—In1—Se3x | 42.872 (10) | Se3x—Se2—Se3xi | 60.542 (13) |
In1i—In1—Se3xi | 137.128 (10) | Se3x—Se2—Se4 | 117.94 (2) |
In1i—In1—Se3xii | 42.872 (10) | Se3xi—Se2—Se4 | 117.94 (2) |
In1i—In1—Se3xiii | 137.128 (10) | Tl1iii—Se3—In1iv | 97.18 (2) |
In1i—In1—Se4xiv | 90 | Tl1iii—Se3—In1vii | 97.18 (2) |
In1i—In1—Se4viii | 90 | Tl1iii—Se3—Criv | 97.18 (2) |
In1ii—In1—Cri | 180.0 (5) | Tl1iii—Se3—Crvii | 97.18 (2) |
In1ii—In1—In3x | 122.553 (5) | Tl1iii—Se3—In2iii | 74.45 (2) |
In1ii—In1—In3xi | 57.447 (5) | Tl1iii—Se3—In3xv | 172.46 (3) |
In1ii—In1—In3xii | 122.553 (5) | Tl1iii—Se3—Se1iv | 107.29 (2) |
In1ii—In1—In3xiii | 57.447 (5) | Tl1iii—Se3—Se1vii | 107.29 (2) |
In1ii—In1—Se3x | 137.128 (10) | Tl1iii—Se3—Se2iv | 49.567 (17) |
In1ii—In1—Se3xi | 42.872 (10) | Tl1iii—Se3—Se2vii | 49.567 (17) |
In1ii—In1—Se3xii | 137.128 (10) | Tl1iii—Se3—Se3xv | 100.59 (3) |
In1ii—In1—Se3xiii | 42.872 (10) | Tl1iii—Se3—Se4xvi | 141.961 (17) |
In1ii—In1—Se4xiv | 90 | Tl1iii—Se3—Se4xvii | 141.961 (17) |
In1ii—In1—Se4viii | 90 | Tl1iii—Se3—Se4v | 52.372 (17) |
Cri—In1—Crii | 180.0 (5) | Tl1iii—Se3—Se4vi | 52.372 (17) |
Cri—In1—In3x | 57.447 (5) | In1iv—Se3—In1vii | 94.256 (19) |
Cri—In1—In3xi | 122.553 (5) | In1iv—Se3—Crvii | 94.256 (19) |
Cri—In1—In3xii | 57.447 (5) | In1iv—Se3—In2iii | 132.673 (10) |
Cri—In1—In3xiii | 122.553 (5) | In1iv—Se3—In3xv | 87.929 (17) |
Cri—In1—Se3x | 42.872 (10) | In1iv—Se3—Se1iv | 94.758 (12) |
Cri—In1—Se3xi | 137.128 (10) | In1iv—Se3—Se1vii | 152.58 (2) |
Cri—In1—Se3xii | 42.872 (10) | In1iv—Se3—Se2iv | 95.340 (12) |
Cri—In1—Se3xiii | 137.128 (10) | In1iv—Se3—Se2vii | 146.30 (2) |
Crii—In1—In3x | 122.553 (5) | In1iv—Se3—Se3i | 42.872 (9) |
Crii—In1—In3xi | 57.447 (5) | In1iv—Se3—Se3ii | 137.128 (19) |
Crii—In1—In3xii | 122.553 (5) | In1iv—Se3—Se3xv | 47.128 (10) |
Crii—In1—In3xiii | 57.447 (5) | In1iv—Se3—Se4xvi | 45.411 (12) |
Crii—In1—Se3x | 137.128 (10) | In1iv—Se3—Se4xvii | 93.072 (18) |
Crii—In1—Se3xi | 42.872 (10) | In1iv—Se3—Se4v | 45.298 (13) |
Crii—In1—Se3xii | 137.128 (10) | In1iv—Se3—Se4vi | 92.907 (19) |
Crii—In1—Se3xiii | 42.872 (10) | In1vii—Se3—Criv | 94.256 (19) |
In3x—In1—In3xi | 65.105 (9) | In1vii—Se3—Crvii | 0.0 (5) |
In3x—In1—In3xii | 114.895 (9) | In1vii—Se3—In2iii | 132.673 (10) |
In3x—In1—In3xiii | 180.0 (5) | In1vii—Se3—In3xv | 87.929 (17) |
In3x—In1—Se3x | 85.411 (15) | In1vii—Se3—Se1iv | 152.58 (2) |
In3x—In1—Se3xi | 135.128 (16) | In1vii—Se3—Se1vii | 94.758 (12) |
In3x—In1—Se3xii | 44.872 (16) | In1vii—Se3—Se2iv | 146.30 (2) |
In3x—In1—Se3xiii | 94.589 (15) | In1vii—Se3—Se2vii | 95.340 (12) |
In3x—In1—Se4xiv | 134.936 (11) | In1vii—Se3—Se3i | 137.128 (19) |
In3x—In1—Se4viii | 45.064 (11) | In1vii—Se3—Se3ii | 42.872 (9) |
In3xi—In1—In3xii | 180.0 (5) | In1vii—Se3—Se3xv | 47.128 (10) |
In3xi—In1—In3xiii | 114.895 (9) | In1vii—Se3—Se4xvi | 93.072 (18) |
In3xi—In1—Se3x | 135.128 (16) | In1vii—Se3—Se4xvii | 45.411 (12) |
In3xi—In1—Se3xi | 85.411 (15) | In1vii—Se3—Se4v | 92.907 (19) |
In3xi—In1—Se3xii | 94.589 (15) | In1vii—Se3—Se4vi | 45.298 (13) |
In3xi—In1—Se3xiii | 44.872 (16) | Criv—Se3—Crvii | 94.256 (19) |
In3xi—In1—Se4xiv | 134.936 (11) | Criv—Se3—In2iii | 132.673 (10) |
In3xi—In1—Se4viii | 45.064 (11) | Criv—Se3—In3xv | 87.929 (17) |
In3xii—In1—In3xiii | 65.105 (9) | Criv—Se3—Se1iv | 94.758 (12) |
In3xii—In1—Se3x | 44.872 (16) | Criv—Se3—Se1vii | 152.58 (2) |
In3xii—In1—Se3xi | 94.589 (15) | Criv—Se3—Se2iv | 95.340 (12) |
In3xii—In1—Se3xii | 85.411 (15) | Criv—Se3—Se2vii | 146.30 (2) |
In3xii—In1—Se3xiii | 135.128 (16) | Criv—Se3—Se3i | 42.872 (9) |
In3xii—In1—Se4xiv | 45.064 (11) | Criv—Se3—Se3ii | 137.128 (19) |
In3xii—In1—Se4viii | 134.936 (11) | Criv—Se3—Se3xv | 47.128 (10) |
In3xiii—In1—Se3x | 94.589 (15) | Criv—Se3—Se4xvi | 45.411 (12) |
In3xiii—In1—Se3xi | 44.872 (16) | Criv—Se3—Se4xvii | 93.072 (18) |
In3xiii—In1—Se3xii | 135.128 (16) | Criv—Se3—Se4v | 45.298 (13) |
In3xiii—In1—Se3xiii | 85.411 (15) | Criv—Se3—Se4vi | 92.907 (19) |
In3xiii—In1—Se4xiv | 45.064 (11) | Crvii—Se3—In2iii | 132.673 (10) |
In3xiii—In1—Se4viii | 134.936 (11) | Crvii—Se3—In3xv | 87.929 (17) |
Se3x—In1—Se3xi | 94.256 (15) | Crvii—Se3—Se1iv | 152.58 (2) |
Se3x—In1—Se3xii | 85.744 (15) | Crvii—Se3—Se1vii | 94.758 (12) |
Se3x—In1—Se3xiii | 180.0 (5) | Crvii—Se3—Se2iv | 146.30 (2) |
Se3x—In1—Se4xiv | 89.889 (17) | Crvii—Se3—Se2vii | 95.340 (12) |
Se3x—In1—Se4viii | 90.111 (17) | Crvii—Se3—Se3i | 137.128 (19) |
Se3xi—In1—Se3xii | 180.0 (5) | Crvii—Se3—Se3ii | 42.872 (9) |
Se3xi—In1—Se3xiii | 85.744 (15) | Crvii—Se3—Se3xv | 47.128 (10) |
Se3xi—In1—Se4xiv | 89.889 (17) | Crvii—Se3—Se4xvi | 93.072 (18) |
Se3xi—In1—Se4viii | 90.111 (17) | Crvii—Se3—Se4xvii | 45.411 (12) |
Se3xii—In1—Se3xiii | 94.256 (15) | Crvii—Se3—Se4v | 92.907 (19) |
Se3xii—In1—Se4xiv | 90.111 (17) | Crvii—Se3—Se4vi | 45.298 (13) |
Se3xii—In1—Se4viii | 89.889 (17) | In2iii—Se3—In3xv | 98.01 (3) |
Se3xiii—In1—Se4xiv | 90.111 (17) | In2iii—Se3—Se1iv | 47.708 (13) |
Se3xiii—In1—Se4viii | 89.889 (17) | In2iii—Se3—Se1vii | 47.708 (13) |
In1i—Cr—In3x | 57.447 (5) | In2iii—Se3—Se2iv | 43.670 (13) |
In1i—Cr—In3xi | 122.553 (5) | In2iii—Se3—Se2vii | 43.670 (13) |
In1i—Cr—In3xii | 57.447 (5) | In2iii—Se3—Se3i | 90.000 (11) |
In1i—Cr—In3xiii | 122.553 (5) | In2iii—Se3—Se3ii | 90.000 (11) |
In1i—Cr—Se3x | 42.872 (10) | In2iii—Se3—Se3xv | 175.04 (3) |
In1i—Cr—Se3xi | 137.128 (10) | In2iii—Se3—Se4xvi | 122.44 (2) |
In1i—Cr—Se3xii | 42.872 (10) | In2iii—Se3—Se4xvii | 122.44 (2) |
In1i—Cr—Se3xiii | 137.128 (10) | In2iii—Se3—Se4v | 114.61 (2) |
In1ii—Cr—In3x | 122.553 (5) | In2iii—Se3—Se4vi | 114.61 (2) |
In1ii—Cr—In3xi | 57.447 (5) | In3xv—Se3—Se1iv | 66.595 (18) |
In1ii—Cr—In3xii | 122.553 (5) | In3xv—Se3—Se1vii | 66.595 (18) |
In1ii—Cr—In3xiii | 57.447 (5) | In3xv—Se3—Se2iv | 124.62 (2) |
In1ii—Cr—Se3x | 137.128 (10) | In3xv—Se3—Se2vii | 124.62 (2) |
In1ii—Cr—Se3xi | 42.872 (10) | In3xv—Se3—Se3i | 90.000 (14) |
In1ii—Cr—Se3xii | 137.128 (10) | In3xv—Se3—Se3ii | 90.000 (14) |
In1ii—Cr—Se3xiii | 42.872 (10) | In3xv—Se3—Se3xv | 86.96 (2) |
Cri—Cr—Crii | 180.0 (5) | In3xv—Se3—Se4xvi | 42.569 (14) |
Cri—Cr—In3x | 57.447 (5) | In3xv—Se3—Se4xvii | 42.569 (14) |
Cri—Cr—In3xi | 122.553 (5) | In3xv—Se3—Se4v | 133.180 (18) |
Cri—Cr—In3xii | 57.447 (5) | In3xv—Se3—Se4vi | 133.180 (18) |
Cri—Cr—In3xiii | 122.553 (5) | Se1iv—Se3—Se1vii | 66.594 (15) |
Cri—Cr—Se3x | 42.872 (10) | Se1iv—Se3—Se2iv | 58.029 (16) |
Cri—Cr—Se3xi | 137.128 (10) | Se1iv—Se3—Se2vii | 91.374 (18) |
Cri—Cr—Se3xii | 42.872 (10) | Se1iv—Se3—Se3i | 56.703 (12) |
Cri—Cr—Se3xiii | 137.128 (10) | Se1iv—Se3—Se3ii | 123.297 (18) |
Crii—Cr—In3x | 122.553 (5) | Se1iv—Se3—Se3xv | 135.502 (16) |
Crii—Cr—In3xi | 57.447 (5) | Se1iv—Se3—Se4xvi | 75.321 (16) |
Crii—Cr—In3xii | 122.553 (5) | Se1iv—Se3—Se4xvii | 108.22 (2) |
Crii—Cr—In3xiii | 57.447 (5) | Se1iv—Se3—Se4v | 111.678 (12) |
Crii—Cr—Se3x | 137.128 (10) | Se1iv—Se3—Se4vi | 159.11 (2) |
Crii—Cr—Se3xi | 42.872 (10) | Se1vii—Se3—Se2iv | 91.374 (18) |
Crii—Cr—Se3xii | 137.128 (10) | Se1vii—Se3—Se2vii | 58.029 (16) |
Crii—Cr—Se3xiii | 42.872 (10) | Se1vii—Se3—Se3i | 123.297 (18) |
In3x—Cr—In3xi | 65.105 (9) | Se1vii—Se3—Se3ii | 56.703 (12) |
In3x—Cr—In3xii | 114.895 (9) | Se1vii—Se3—Se3xv | 135.502 (16) |
In3x—Cr—In3xiii | 180.0 (5) | Se1vii—Se3—Se4xvi | 108.22 (2) |
In3x—Cr—Se3x | 85.411 (15) | Se1vii—Se3—Se4xvii | 75.321 (16) |
In3x—Cr—Se3xi | 135.128 (16) | Se1vii—Se3—Se4v | 159.11 (2) |
In3x—Cr—Se3xii | 44.872 (16) | Se1vii—Se3—Se4vi | 111.678 (12) |
In3x—Cr—Se3xiii | 94.589 (15) | Se2iv—Se3—Se2vii | 60.542 (13) |
In3x—Cr—Se4xiv | 134.936 (11) | Se2iv—Se3—Se3i | 59.729 (11) |
In3x—Cr—Se4viii | 45.064 (11) | Se2iv—Se3—Se3ii | 120.271 (16) |
In3xi—Cr—In3xii | 180.0 (5) | Se2iv—Se3—Se3xv | 132.827 (19) |
In3xi—Cr—In3xiii | 114.895 (9) | Se2iv—Se3—Se4xvi | 116.325 (11) |
In3xi—Cr—Se3x | 135.128 (16) | Se2iv—Se3—Se4xvii | 164.40 (2) |
In3xi—Cr—Se3xi | 85.411 (15) | Se2iv—Se3—Se4v | 71.825 (16) |
In3xi—Cr—Se3xii | 94.589 (15) | Se2iv—Se3—Se4vi | 101.93 (2) |
In3xi—Cr—Se3xiii | 44.872 (16) | Se2vii—Se3—Se3i | 120.271 (16) |
In3xi—Cr—Se4xiv | 134.936 (11) | Se2vii—Se3—Se3ii | 59.729 (11) |
In3xi—Cr—Se4viii | 45.064 (11) | Se2vii—Se3—Se3xv | 132.827 (19) |
In3xii—Cr—In3xiii | 65.105 (9) | Se2vii—Se3—Se4xvi | 164.40 (2) |
In3xii—Cr—Se3x | 44.872 (16) | Se2vii—Se3—Se4xvii | 116.325 (11) |
In3xii—Cr—Se3xi | 94.589 (15) | Se2vii—Se3—Se4v | 101.93 (2) |
In3xii—Cr—Se3xii | 85.411 (15) | Se2vii—Se3—Se4vi | 71.825 (16) |
In3xii—Cr—Se3xiii | 135.128 (16) | Se3i—Se3—Se3ii | 180.0 (5) |
In3xii—Cr—Se4xiv | 45.064 (11) | Se3i—Se3—Se3xv | 90.000 (12) |
In3xii—Cr—Se4viii | 134.936 (11) | Se3i—Se3—Se4xvi | 58.969 (11) |
In3xiii—Cr—Se3x | 94.589 (15) | Se3i—Se3—Se4xvii | 121.031 (17) |
In3xiii—Cr—Se3xi | 44.872 (16) | Se3i—Se3—Se4v | 59.036 (12) |
In3xiii—Cr—Se3xii | 135.128 (16) | Se3i—Se3—Se4vi | 120.964 (19) |
In3xiii—Cr—Se3xiii | 85.411 (15) | Se3ii—Se3—Se3xv | 90.000 (12) |
In3xiii—Cr—Se4xiv | 45.064 (11) | Se3ii—Se3—Se4xvi | 121.031 (17) |
In3xiii—Cr—Se4viii | 134.936 (11) | Se3ii—Se3—Se4xvii | 58.969 (11) |
Se3x—Cr—Se3xi | 94.256 (15) | Se3ii—Se3—Se4v | 120.964 (19) |
Se3x—Cr—Se3xii | 85.744 (15) | Se3ii—Se3—Se4vi | 59.036 (12) |
Se3x—Cr—Se3xiii | 180.0 (5) | Se3xv—Se3—Se4xvi | 61.541 (16) |
Se3x—Cr—Se4xiv | 89.889 (17) | Se3xv—Se3—Se4xvii | 61.541 (16) |
Se3x—Cr—Se4viii | 90.111 (17) | Se3xv—Se3—Se4v | 61.336 (16) |
Se3xi—Cr—Se3xii | 180.0 (5) | Se3xv—Se3—Se4vi | 61.336 (16) |
Se3xi—Cr—Se3xiii | 85.744 (15) | Se4xvi—Se3—Se4xvii | 62.063 (14) |
Se3xi—Cr—Se4xiv | 89.889 (17) | Se4xvi—Se3—Se4v | 90.709 (15) |
Se3xi—Cr—Se4viii | 90.111 (17) | Se4xvi—Se3—Se4vi | 122.88 (2) |
Se3xii—Cr—Se3xiii | 94.256 (15) | Se4xvii—Se3—Se4v | 122.88 (2) |
Se3xii—Cr—Se4xiv | 90.111 (17) | Se4xvii—Se3—Se4vi | 90.709 (15) |
Se3xii—Cr—Se4viii | 89.889 (17) | Se4v—Se3—Se4vi | 61.929 (14) |
Se3xiii—Cr—Se4xiv | 90.111 (17) | Tl1x—Se4—Tl1xi | 72.644 (18) |
Se3xiii—Cr—Se4viii | 89.889 (17) | Tl1x—Se4—Tl1v | 26.78 (3) |
In2i—In2—In2v | 57.450 (8) | Tl1x—Se4—Tl1vi | 78.44 (2) |
In2i—In2—In2vi | 122.550 (12) | Tl1x—Se4—Tl2i | 13.482 (18) |
In2i—In2—Se1v | 43.568 (12) | Tl1x—Se4—Tl2 | 75.169 (16) |
In2i—In2—Se1vi | 136.432 (19) | Tl1x—Se4—In1xviii | 105.91 (3) |
In2i—In2—Se2v | 43.241 (14) | Tl1x—Se4—Crxviii | 105.91 (3) |
In2i—In2—Se2vi | 136.76 (2) | Tl1x—Se4—In3v | 93.230 (15) |
In2i—In2—Se3iii | 90.000 (9) | Tl1x—Se4—In3vi | 162.86 (3) |
In2ii—In2—In2v | 122.550 (12) | Tl1x—Se4—Se2 | 78.09 (2) |
In2ii—In2—In2vi | 57.450 (8) | Tl1x—Se4—Se3xix | 104.602 (16) |
In2ii—In2—Se1v | 136.432 (19) | Tl1x—Se4—Se3xx | 149.63 (3) |
In2ii—In2—Se1vi | 43.568 (12) | Tl1x—Se4—Se3v | 61.88 (2) |
In2ii—In2—Se2v | 136.76 (2) | Tl1x—Se4—Se3vi | 97.94 (2) |
In2ii—In2—Se2vi | 43.241 (14) | Tl1x—Se4—Se4i | 53.678 (12) |
In2v—In2—In2vi | 65.100 (11) | Tl1x—Se4—Se4ii | 126.322 (19) |
In2v—In2—Se1v | 95.040 (13) | Tl1xi—Se4—Tl1v | 78.44 (2) |
In2v—In2—Se1vi | 150.17 (2) | Tl1xi—Se4—Tl1vi | 26.78 (3) |
In2v—In2—Se2 | 47.491 (14) | Tl1xi—Se4—Tl2i | 75.169 (16) |
In2v—In2—Se2v | 46.041 (16) | Tl1xi—Se4—Tl2 | 13.482 (18) |
In2v—In2—Se2vi | 95.149 (19) | Tl1xi—Se4—In1xviii | 105.91 (3) |
In2v—In2—Se3iii | 132.304 (17) | Tl1xi—Se4—Crxviii | 105.91 (3) |
In2vi—In2—Se1v | 150.17 (2) | Tl1xi—Se4—In3v | 162.86 (3) |
In2vi—In2—Se1vi | 95.040 (13) | Tl1xi—Se4—In3vi | 93.230 (15) |
In2vi—In2—Se2 | 47.491 (14) | Tl1xi—Se4—Se2 | 78.09 (2) |
In2vi—In2—Se2v | 95.149 (19) | Tl1xi—Se4—Se3xix | 149.63 (3) |
In2vi—In2—Se2vi | 46.041 (16) | Tl1xi—Se4—Se3xx | 104.602 (16) |
In2vi—In2—Se3iii | 132.304 (17) | Tl1xi—Se4—Se3v | 97.94 (2) |
Se1v—In2—Se1vi | 92.86 (2) | Tl1xi—Se4—Se3vi | 61.88 (2) |
Se1v—In2—Se2 | 102.70 (2) | Tl1xi—Se4—Se4i | 126.322 (19) |
Se1v—In2—Se2v | 84.510 (16) | Tl1xi—Se4—Se4ii | 53.678 (12) |
Se1v—In2—Se2vi | 163.74 (3) | Tl1v—Se4—Tl1vi | 71.529 (18) |
Se1v—In2—Se3iii | 77.503 (18) | Tl1v—Se4—Tl2i | 13.300 (18) |
Se1vi—In2—Se2 | 102.70 (2) | Tl1v—Se4—Tl2 | 74.560 (17) |
Se1vi—In2—Se2v | 163.74 (3) | Tl1v—Se4—In1xviii | 130.51 (2) |
Se1vi—In2—Se2vi | 84.510 (16) | Tl1v—Se4—Crxviii | 130.51 (2) |
Se1vi—In2—Se3iii | 77.503 (18) | Tl1v—Se4—In3v | 84.600 (17) |
Se2—In2—Se2v | 93.53 (2) | Tl1v—Se4—In3vi | 142.48 (3) |
Se2—In2—Se2vi | 93.53 (2) | Tl1v—Se4—Se2 | 52.84 (2) |
Se2—In2—Se3iii | 179.70 (3) | Tl1v—Se4—Se3xix | 113.150 (12) |
Se2v—In2—Se2vi | 93.52 (2) | Tl1v—Se4—Se3xx | 174.69 (2) |
Se2v—In2—Se3iii | 86.26 (2) | Tl1v—Se4—Se3v | 85.96 (2) |
Se2vi—In2—Se3iii | 86.26 (2) | Tl1v—Se4—Se3vi | 122.07 (3) |
In1iv—In3—In1vii | 65.105 (11) | Tl1v—Se4—Se4i | 54.236 (13) |
In1iv—In3—Criv | 0.0 (5) | Tl1v—Se4—Se4ii | 125.764 (19) |
In1iv—In3—Crvii | 65.105 (11) | Tl1vi—Se4—Tl2i | 74.560 (17) |
In1iv—In3—In3i | 57.447 (8) | Tl1vi—Se4—Tl2 | 13.300 (18) |
In1iv—In3—In3ii | 122.553 (14) | Tl1vi—Se4—In1xviii | 130.51 (2) |
In1iv—In3—Se1 | 146.097 (7) | Tl1vi—Se4—Crxviii | 130.51 (2) |
In1iv—In3—Se1xii | 81.246 (13) | Tl1vi—Se4—In3v | 142.48 (3) |
In1iv—In3—Se1xiii | 117.067 (18) | Tl1vi—Se4—In3vi | 84.600 (17) |
In1iv—In3—Se3xv | 47.199 (12) | Tl1vi—Se4—Se2 | 52.84 (2) |
In1iv—In3—Se4v | 47.930 (17) | Tl1vi—Se4—Se3xix | 174.69 (2) |
In1iv—In3—Se4vi | 98.44 (2) | Tl1vi—Se4—Se3xx | 113.150 (12) |
In1vii—In3—Criv | 65.105 (11) | Tl1vi—Se4—Se3v | 122.07 (3) |
In1vii—In3—Crvii | 0.0 (5) | Tl1vi—Se4—Se3vi | 85.96 (2) |
In1vii—In3—In3i | 122.553 (14) | Tl1vi—Se4—Se4i | 125.764 (19) |
In1vii—In3—In3ii | 57.447 (8) | Tl1vi—Se4—Se4ii | 54.236 (13) |
In1vii—In3—Se1 | 146.097 (7) | Tl2i—Se4—Tl2 | 74.429 (15) |
In1vii—In3—Se1xii | 117.067 (18) | Tl2i—Se4—In1xviii | 118.427 (18) |
In1vii—In3—Se1xiii | 81.246 (13) | Tl2i—Se4—Crxviii | 118.427 (18) |
In1vii—In3—Se3xv | 47.199 (12) | Tl2i—Se4—In3v | 88.858 (13) |
In1vii—In3—Se4v | 98.44 (2) | Tl2i—Se4—In3vi | 153.93 (3) |
In1vii—In3—Se4vi | 47.930 (17) | Tl2i—Se4—Se2 | 65.299 (14) |
Criv—In3—Crvii | 65.105 (11) | Tl2i—Se4—Se3xix | 109.398 (10) |
Criv—In3—In3i | 57.447 (8) | Tl2i—Se4—Se3xx | 162.88 (2) |
Criv—In3—In3ii | 122.553 (14) | Tl2i—Se4—Se3v | 73.913 (13) |
Criv—In3—Se1 | 146.097 (7) | Tl2i—Se4—Se3vi | 110.197 (19) |
Criv—In3—Se1xii | 81.246 (13) | Tl2i—Se4—Se4i | 52.785 (10) |
Criv—In3—Se1xiii | 117.067 (18) | Tl2i—Se4—Se4ii | 127.215 (17) |
Criv—In3—Se3xv | 47.199 (12) | Tl2—Se4—In1xviii | 118.427 (18) |
Criv—In3—Se4v | 47.930 (17) | Tl2—Se4—Crxviii | 118.427 (18) |
Criv—In3—Se4vi | 98.44 (2) | Tl2—Se4—In3v | 153.93 (3) |
Crvii—In3—In3i | 122.553 (14) | Tl2—Se4—In3vi | 88.858 (13) |
Crvii—In3—In3ii | 57.447 (8) | Tl2—Se4—Se2 | 65.299 (14) |
Crvii—In3—Se1 | 146.097 (7) | Tl2—Se4—Se3xix | 162.88 (2) |
Crvii—In3—Se1xii | 117.067 (18) | Tl2—Se4—Se3xx | 109.398 (10) |
Crvii—In3—Se1xiii | 81.246 (13) | Tl2—Se4—Se3v | 110.197 (19) |
Crvii—In3—Se3xv | 47.199 (12) | Tl2—Se4—Se3vi | 73.913 (13) |
Crvii—In3—Se4v | 98.44 (2) | Tl2—Se4—Se4i | 127.215 (17) |
Crvii—In3—Se4vi | 47.930 (17) | Tl2—Se4—Se4ii | 52.785 (10) |
In3i—In3—In3ii | 180.0 (5) | In1xviii—Se4—Crxviii | 0.0 (5) |
In3i—In3—Se1xii | 55.649 (9) | In1xviii—Se4—In3v | 87.01 (2) |
In3i—In3—Se1xiii | 124.351 (13) | In1xviii—Se4—In3vi | 87.01 (2) |
In3i—In3—Se4v | 40.619 (12) | In1xviii—Se4—Se2 | 174.94 (2) |
In3i—In3—Se4vi | 139.381 (18) | In1xviii—Se4—Se3xix | 44.701 (13) |
In3ii—In3—Se1xii | 124.351 (13) | In1xviii—Se4—Se3xx | 44.701 (13) |
In3ii—In3—Se1xiii | 55.649 (9) | In1xviii—Se4—Se3v | 44.590 (12) |
In3ii—In3—Se4v | 139.381 (18) | In1xviii—Se4—Se3vi | 44.590 (12) |
In3ii—In3—Se4vi | 40.619 (12) | In1xviii—Se4—Se4i | 90.000 (14) |
Se1—In3—Se1xii | 71.494 (18) | In1xviii—Se4—Se4ii | 90.000 (14) |
Se1—In3—Se1xiii | 71.494 (18) | Crxviii—Se4—In3v | 87.01 (2) |
Se1—In3—Se3xv | 133.67 (3) | Crxviii—Se4—In3vi | 87.01 (2) |
Se1—In3—Se4v | 113.92 (2) | Crxviii—Se4—Se2 | 174.94 (2) |
Se1—In3—Se4vi | 113.92 (2) | Crxviii—Se4—Se3xix | 44.701 (13) |
Se1xii—In3—Se1xiii | 68.701 (13) | Crxviii—Se4—Se3xx | 44.701 (13) |
Se1xii—In3—Se3xv | 70.606 (18) | Crxviii—Se4—Se3v | 44.590 (12) |
Se1xii—In3—Se4v | 95.083 (14) | Crxviii—Se4—Se3vi | 44.590 (12) |
Se1xii—In3—Se4vi | 160.95 (2) | Crxviii—Se4—Se4i | 90.000 (14) |
Se1xiii—In3—Se3xv | 70.606 (18) | Crxviii—Se4—Se4ii | 90.000 (14) |
Se1xiii—In3—Se4v | 160.95 (2) | In3v—Se4—In3vi | 98.76 (2) |
Se1xiii—In3—Se4vi | 95.083 (14) | In3v—Se4—Se2 | 89.70 (2) |
Se3xv—In3—Se4v | 95.08 (2) | In3v—Se4—Se3xix | 42.356 (17) |
Se3xv—In3—Se4vi | 95.08 (2) | In3v—Se4—Se3xx | 92.50 (2) |
Se4v—In3—Se4vi | 98.76 (2) | In3v—Se4—Se3v | 83.236 (17) |
In2v—Se1—In2vi | 92.86 (2) | In3v—Se4—Se3vi | 131.55 (3) |
In2v—Se1—In3 | 112.287 (19) | In3v—Se4—Se4i | 40.619 (12) |
In2v—Se1—In3xii | 84.802 (14) | In3v—Se4—Se4ii | 139.38 (2) |
In2v—Se1—In3xiii | 136.64 (2) | In3vi—Se4—Se2 | 89.70 (2) |
In2v—Se1—Se1i | 43.568 (12) | In3vi—Se4—Se3xix | 92.50 (2) |
In2v—Se1—Se1ii | 136.43 (2) | In3vi—Se4—Se3xx | 42.356 (17) |
In2v—Se1—Se1xii | 100.184 (12) | In3vi—Se4—Se3v | 131.55 (3) |
In2v—Se1—Se1xiii | 166.119 (16) | In3vi—Se4—Se3vi | 83.236 (17) |
In2v—Se1—Se2 | 47.575 (13) | In3vi—Se4—Se4i | 139.38 (2) |
In2v—Se1—Se3x | 54.788 (16) | In3vi—Se4—Se4ii | 40.619 (12) |
In2v—Se1—Se3xi | 102.65 (2) | Se2—Se4—Se3xix | 131.745 (18) |
In2vi—Se1—In3 | 112.287 (19) | Se2—Se4—Se3xx | 131.745 (18) |
In2vi—Se1—In3xii | 136.64 (2) | Se2—Se4—Se3v | 138.720 (15) |
In2vi—Se1—In3xiii | 84.802 (14) | Se2—Se4—Se3vi | 138.720 (15) |
In2vi—Se1—Se1i | 136.43 (2) | Se2—Se4—Se4i | 90.000 (14) |
In2vi—Se1—Se1ii | 43.568 (12) | Se2—Se4—Se4ii | 90.000 (14) |
In2vi—Se1—Se1xii | 166.119 (16) | Se3xix—Se4—Se3xx | 62.063 (14) |
In2vi—Se1—Se1xiii | 100.184 (12) | Se3xix—Se4—Se3v | 57.123 (15) |
In2vi—Se1—Se2 | 47.575 (13) | Se3xix—Se4—Se3vi | 89.291 (19) |
In2vi—Se1—Se3x | 102.65 (2) | Se3xix—Se4—Se4i | 58.969 (12) |
In2vi—Se1—Se3xi | 54.788 (16) | Se3xix—Se4—Se4ii | 121.031 (18) |
In3—Se1—In3xii | 108.51 (2) | Se3xx—Se4—Se3v | 89.291 (19) |
In3—Se1—In3xiii | 108.51 (2) | Se3xx—Se4—Se3vi | 57.123 (15) |
In3—Se1—Se1xiii | 67.047 (18) | Se3xx—Se4—Se4i | 121.031 (18) |
In3—Se1—Se2 | 135.19 (2) | Se3xx—Se4—Se4ii | 58.969 (12) |
In3—Se1—Se3x | 143.728 (13) | Se3v—Se4—Se3vi | 61.929 (14) |
In3—Se1—Se3xi | 143.728 (13) | Se3v—Se4—Se4i | 59.036 (13) |
In3xii—Se1—In3xiii | 68.701 (13) | Se3v—Se4—Se4ii | 120.964 (19) |
In3xii—Se1—Se1i | 55.649 (10) | Se3vi—Se4—Se4i | 120.964 (19) |
In3xii—Se1—Se1ii | 124.351 (15) | Se3vi—Se4—Se4ii | 59.036 (13) |
In3xii—Se1—Se1xii | 41.459 (14) | Se4i—Se4—Se4ii | 180.0 (5) |
Symmetry codes: (i) x, y−1, z; (ii) x, y+1, z; (iii) −x+1, y, −z+1; (iv) x+1/2, y−1/2, z; (v) −x+1/2, y−1/2, −z+1; (vi) −x+1/2, y+1/2, −z+1; (vii) x+1/2, y+1/2, z; (viii) −x, y, −z+1; (ix) −x, y+1, −z+1; (x) x−1/2, y−1/2, z; (xi) x−1/2, y+1/2, z; (xii) −x+1/2, y−1/2, −z; (xiii) −x+1/2, y+1/2, −z; (xiv) x, y, z−1; (xv) −x+1, y, −z; (xvi) x+1/2, y−1/2, z−1; (xvii) x+1/2, y+1/2, z−1; (xviii) x, y, z+1; (xix) x−1/2, y−1/2, z+1; (xx) x−1/2, y+1/2, z+1. |
Funding information
Funding for this research was provided by: Agence Nationale de la Recherche, program Investissements d'Avenir, LabEx EMC3 (award No. ANR-10-LABX-09–01).
References
Brandenburg, K. & Putz, H. (2014). DIAMOND. Crystal Impact GbR, Bonn, Germany. Google Scholar
Bruker (2004). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Klepp, K. & Boller, H. (1983). J. Solid State Chem. 48, 388–395. CrossRef CAS Web of Science Google Scholar
Lefèvre, R., Berthebaud, D., Bux, S., Hébert, S. & Gascoin, F. (2016). Dalton Trans. 45, 12119–12126. Web of Science PubMed Google Scholar
Lefèvre, R., Berthebaud, D., Perez, O., Pelloquin, D., Hébert, S. & Gascoin, F. (2015). Chem. Mater. 27, 7110–7118. Google Scholar
Maier, S., Lefèvre, R., Lin, X., Nunna, R., Berthebaud, D., Hèbert, S., Mar, A. & Gascoin, F. (2015). J. Mater. Chem. C. 3, 10509–10517. Web of Science CrossRef CAS Google Scholar
Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786–790. Web of Science CrossRef CAS IUCr Journals Google Scholar
Panalytical (2009). X'Pert HighScore plus 3.0. Panalytical B. V., Almelo, The Netherlands. Google Scholar
Petříček, V., Dušek, M. & Palatinus, L. (2014). Z. Kristallogr. 229, 345–352. Google Scholar
Takahashi, H., Raghavendra, N., Gascoin, F., Pelloquin, D., Hébert, S. & Guilmeau, E. (2013). Chem. Mater. 25, 1809–1815. Web of Science CrossRef CAS Google Scholar
Walther, R. & Deiseroth, H. J. (1998). Z. Krist. New Cryst. Struct. 212, 293. Google Scholar
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920–925. Web of Science CrossRef CAS IUCr Journals Google Scholar
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