M+M3+2As(HAsO4)6 (M+M3+ = TlGa, CsGa, CsAl): three new metal arsenates containing AsO6 octa­hedra

Schwendtner, K.; Kolitsch, U.

doi:10.1107/S2056989018010721

research communications

CRYSTALLOGRAPHIC
COMMUNICATIONS

ISSN: 2056-9890

Volume 74| Part 8| August 2018| Pages 1163-1167

https://doi.org/10.1107/S2056989018010721

Open

access

M⁺M³⁺₂As(HAsO₄)₆ (M⁺M³⁺ = TlGa, CsGa, CsAl): three new metal arsenates containing AsO₆ octahedra

Karolina Schwendtner ^a ^* and Uwe Kolitsch ^b,^c

^aInstitute for Chemical Technology and Analytics, Division of Structural Chemistry, TU Wien, Getreidemarkt 9/164-SC, 1060 Wien, Austria, ^bNaturhistorisches Museum, Burgring 7, 1010 Wien, Austria, and ^cInstitut für Mineralogie und Kristallographie, Universität Wien, Althanstrasse 14, 1090 Wien, Austria
^*Correspondence e-mail: karolina.schwendtner@tuwien.ac.at

Edited by T. J. Prior, University of Hull, England (Received 20 July 2018; accepted 24 July 2018; online 27 July 2018)

The crystal structures of hydrothermally synthesized (T = 493 K, 7 d) thallium(I) digallium arsenic(V) hexakis[hydrogenarsenate(V)], TlGa₂As(HAsO₄)₆, caesium digallium arsenic(V) hexakis[hydrogenarsenate(V)], CsGa₂As(HAsO₄)₆, and caesium dialuminium arsenic(V) hexakis[hydrogenarsenate(V)], CsAl₂As(HAsO₄)₆, were solved by single-crystal X-ray diffraction. The three compounds are isotypic and adopt the structure type of RbAl₂As(HAsO₄)₆ (R $[\overline{3}]$ c), which itself represents a modification of the RbFe(HPO₄)₂ structure type and consists of a tetrahedral–octahedral framework in which the slightly disordered M⁺ cations are located in channels. The three new compounds contain AsO₆ octahedra assuming the topological role of M³⁺O₆ octahedra. The As—O bond lengths are among the shortest As—O bond lengths known so far in AsO₆ octahedra.

Keywords: TlGa₂As(HAsO₄)₆; CsGa₂As(HAsO₄)₆; CsAl₂As(HAsO₄)₆; AsO₆; AsO₆ octahedra; arsenate; crystal structure.

CCDC references: 1857884; 1857883; 1857882

1. Chemical context

Compounds with mixed tetrahedral–octahedral (T–O) framework structures feature a broad range of different atomic arrangements, resulting in topologies with various interesting properties such as ion exchange (Masquelier et al., 1996 ) and ion conductivity (Chouchene et al., 2017 ), as well as unusual piezoelectric (Ren et al., 2015 ), magnetic (Ouerfelli et al., 2007 ) or non-linear optical features (frequency doubling) (Sun et al., 2017 ).

The three new compounds were obtained during an extensive experimental study of the system M⁺–M³⁺–O–(H)–As⁵⁺ (M⁺ = Li, Na, K, Rb, Cs, Ag, Tl, NH₄; M³⁺ = Al, Ga, In, Sc, Fe, Cr, Tl). This system was found to contain representatives of a large variety of new structure types (Schwendtner & Kolitsch, 2004 , 2005 , 2007a ,b ,c , 2017a , 2018a ; Schwendtner, 2006 ).

Among the many different structure types found during our study, one atomic arrangement, the RbFe(HPO₄)₂-type (Lii & Wu, 1994 ; R $[\overline{3}]$ c), and relatives thereof (Schwendtner & Kolitsch, 2018a) was observed to show a large crystal–chemical flexibility that allows the incorporation of a wide variety of cations. The three title compounds, TlGa₂As(HAsO₄)₆, CsGa₂As(HAsO₄)₆ and CsAl₂As(HAsO₄)₆ are further representatives of one of these recently described variations of the RbFe(HPO₄)₂ type, viz. the RbAl₂As(HAsO₄)₆ type (Schwendtner & Kolitsch, 2018a). It also crystallizes in R $[\overline{3}]$ c and up to now members with RbAl and CsFe (Schwendtner & Kolitsch, 2018a) and RbGa (Schwendtner & Kolitsch, 2018c ) as M⁺M³⁺ cation combinations are known (Table 1). While all previously known M⁺M³⁺ combinations adopting this structure type also have representatives adopting the RbFe(HPO₄)₂ type, this is not the case for the three new members.

Table 1
Comparison of unit-cell parameters (Å, Å³) for the six known isotypic compounds

Compound	a	c	V
TlGa₂As(HAsO₄)₆	8.484 (1)	50.724 (11)	3161.9 (10)
RbGa₂As(HAsO₄)₆	8.491 (1)	50.697 (11)	3165.4 (10)
CsGa₂As(HAsO₄)₆	8.520 (1)	50.608 (11)	3181.4 (10)
RbAl₂As(HAsO₄)₆	8.410 (1)	50.287 (11)	3080.2 (10)
CsAl₂As(HAsO₄)₆	8.439 (1)	50.169 (11)	3094.2 (10)
CsFe₂As(HAsO₄)₆	8.582 (1)	50.942 (11)	3249.3 (10)

The title compounds are rare examples of compounds containing AsO₆ octahedra. According to our review article, only about 3% of all reported arsenates(V) contain AsO₆ polyhedra (Schwendtner & Kolitsch, 2007a). Presently (Schwendtner & Kolitsch, 2018a), 41 inorganic compounds containing As in an octahedral coordination are known, including the recently published RbGa₂As(HAsO₄)₆ (Schwendtner & Kolitsch, 2018c) and the three new compounds of this study. While no arsenates(V) containing both Tl and Ga are known in the ICSD (FIZ, 2018 ) so far, there are two arsenates(V) containing both Cs and Ga, namely Cs₂Ga₃(As₃O₁₀)(AsO₄)₂ (Lin & Lii, 1996 ) and CsGa(H_1.5AsO₄)₂(H₂AsO₄) (Schwendtner & Kolitsch, 2005), and one arsenate(V) containing both Cs and Al, CsAl(H₂AsO₄)(HAsO₄) (Schwendtner & Kolitsch, 2007b). In addition to the crystal structures contained in the ICSD, an indexed powder diffraction pattern of the diarsenate CsAlAs₂O₇ has been published (Boughzala & Jouini, 1992 ).

2. Structural commentary

The three title compounds are isotypic and new representatives of the RbAl₂As(HAsO₄)₆-structure type (R $[\overline{3}]$ c; Schwendtner & Kolitsch, 2018a), which is a recently described variation of the RbFe(HPO₄)₂ structure type (R $[\overline{3}]$ c; Lii & Wu, 1994) and closely related to the following two structure types: (NH₄)Fe(HPO₄)₂ (P $[\overline{1}]$ ; Yakubovich, 1993 ) and RbAl(HAsO₄)₂ (R32; Schwendtner & Kolitsch, 2018a). The reader is referred to our latest papers for a detailed discussion of the four related structure types (Schwendtner & Kolitsch, 2018a) and a review of compounds crystallizing in the RbFe(HPO₄)₂ and (NH₄)Fe(HPO₄)₂ structure types (Schwendtner & Kolitsch, 2018b ). All of these modifications share a basic tetrahedral–octahedral framework structure featuring interpenetrating channels, which host the M⁺ cations (Figs. 1, 2). The fundamental building unit in all these structure types contains M³⁺O₆ octahedra, which are connected via their six corners to six protonated AsO₄ tetrahedra, thereby forming an M³⁺As₆O₂₄ unit (Fig. 3). These units are in turn connected via three corners to other M³⁺O₆ octahedra. The free, protonated corner of each AsO₄ tetrahedron forms a hydrogen bond to the neighbouring M³⁺As₆O₂₄ group (Table 2). The M³⁺As₆O₂₄ units are arranged in layers perpendicular to the c_hex axis (Fig. 2). When compared to the RbFe(HPO₄)₂ structure type, in TlGa₂As(HAsO₄)₆, CsGa₂As(HAsO₄)₆ and CsAl₂As(HAsO₄)₆ one third of all M³⁺ cations are replaced by As⁵⁺. This requires that two thirds of all M⁺ cations are omitted to achieve charge balance.

Table 2
Hydrogen-bond geometry (Å, °) for CsAl₂As(HAsO₄)₆, CsGa₂As(HAsO₄)₆ and TlGa₂As(HAsO₄)₆

	D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
CsAl₂As(HAsO₄)₆	O3—H⋯O4^xiv	0.875 (19)	1.94 (2)	2.7321 (18)	150 (3)
CsGa₂As(HAsO₄)₆	O3—H⋯O4^xiv	0.861 (18)	1.93 (2)	2.727 (2)	154 (3)
TlGa₂As(HAsO₄)₆	O3—H⋯O4^xiv	0.871 (19)	1.94 (3)	2.728 (2)	150 (4)
Symmetry code: (xiv) y, x − 1, −z + $[{3\over 2}]$ .

Figure 1
Structure drawing of the framework structure of TlGa₂As(HAsO₄)₆ viewed along a. The unit cell is outlined.

Figure 2
Structure drawing of TlGa₂As(HAsO₄)₆ viewed along c. Red octahedra = AsO₆, blue–green octahedra = GaO₆, yellow tetrahedra = AsO₄; hydrogen atoms are shown as small grey spheres. Hydrogen bonds are shown as blue lines (solid for D—H and dotted for H⋯A). For the three disordered Tl positions, the displacement parameters are drawn at the 80% probability level. The unit cell is outlined.

Figure 3
Comparison of the Cs atom disorder, Cs—O bonds and hydrogen-bonding scheme in (a) CsGa₂As(HAsO₄)₆ and (b) CsAl₂As(HAsO₄)₆, viewed along c. Displacement ellipsoids for Cs are drawn at the 80% probability level.

Like many other and all isotypic compounds containing AsO₆ octahedra, the three title compounds were grown by `dry' hydrothermal techniques (using arsenic acid without the addition of water). The extreme abundance of As during the synthesis and the formation of a melt of arsenic acid promotes the octahedral coordination of As. As a result of the smaller ionic radius of As⁵⁺ this substitution also has an effect on the unit-cell parameters (Table 3) and the pore diameter. While the lengths of the c axis of all so far known RbFe(HPO₄)₂-type arsenates range from 52.87 (1) to 56.99 (1) Å (Schwendtner and Kolitsch, 2018b) and correlate well with the sizes of the involved M⁺ and M³⁺ cations, the length of this axis in the RbAl₂As(HAsO₄)₆-type compounds is much smaller and the range of lengths much narrower [50.17 (1)–50.94 (1) Å, see Table 1]. The c unit-cell parameter correlates with the size of the involved M³⁺ cation, while the M⁺ cations seem to show a negative correlation with the c parameter (Table 1). The unit-cell parameters a and V correlate well with the size of both cations, but the influence of the M⁺ cations is stronger. It seems that in order to incorporate the small AsO₆ octahedron in the structure the cell widens along the a axis to incorporate the large M⁺ cations and is strongly compressed along c. This effect is also visible in the hydrogen bonds that are very strong in the RbFe(HPO₄)₂-type arsenates with D—H⋯A bond lengths ranging from 2.598 (2) to 2.634 (2) Å, while for the RbAl₂As(HAsO₄)₆-type arsenates they range from 2.727 (2) to 2.7481 (19) Å (Schwendtner & Kolitsch, 2017b , 2018a,b,c; this paper).

Table 3
Comparison of selected bond lengths (Å) and BVSs^a for CsAl₂As(HAsO₄)₆, CsGa₂As(HAsO₄)₆ and TlGa₂As(HAsO₄)₆

	CsAl₂As(HAsO₄)₆	CsGa₂As(HAsO₄)₆	TlGa₂As(HAsO₄)₆
M⁺1A—O2 (6×)	3.4707 (12)	3.4719 (15)	3.4419 (15)
M⁺1A—O3 (6×)	3.4066 (16)	3.4829 (19)	3.4358 (19)
<M⁺1A—O>/BVS	3.439/0.75	3.477/0.68	3.439/0.46
M³⁺—O2 (3×)	1.8933 (13)	1.9612 (15)	1.9648 (14)
M³⁺—O4 (3×)	1.8963 (12)	1.9679 (15)	1.9609 (14)
<M³⁺—O>/BVS	1.895/3.07	1.965/3.09	1.963/3.11
^[6]As—O (6×)	1.8104 (11)	1.8109 (14)	1.8062 (14)
<^[6]As—O>/BVS	1.810/5.27	1.811/5.27	1.806/5.34
^[4]As—O1	1.7094 (12)	1.7089 (14)	1.7094 (14)
^[4]As—O2	1.6641 (11)	1.6646 (14)	1.6641 (14)
^[4]As—O4	1.6639 (12)	1.6670 (15)	1.6672 (14)
^[4]As—O3(H)	1.7108 (13)	1.7125 (17)	1.7115 (16)
<^[4]As—O>/BVS	1.687/5.00	1.688/4.98	1.688/4.99
Note: (a) Gagné & Hawthorne (2015).

In all three title compounds, the M⁺ cations are 12-coordinated (Figs. 3, 4), and the average M⁺—O bond lengths (Table 3) are longer than the average bond lengths of M⁺O₁₂ polyhedra of 3.377 Å for Cs (Gagné & Hawthorne, 2016 ) and 3.195 Å for Tl⁺ (Gagné & Hawthorne, 2018 ), thus leading to rather low bond-valence sums (BVSs) (Gagné & Hawthorne, 2015 ) of only 0.46–0.75 valence units (v.u.). The lowest BVS sum was found for ^[12]Tl, which shows an extremely long average Tl—O bond length (3.439 Å), considerably longer than the longest previously reported value in the literature, 3.304 Å (Gagné & Hawthorne, 2018). Considering the positions of the disordered Tl-atom positions, the BVSs would increase to 0.54 (Tl1B) and 0.68 v.u. (Tl1C).

Figure 4
Tl positional disorder and Tl—O bonding scheme for TlGa₂As(HAsO₄)₆ viewed along a (a) and c (b). Displacement ellipsoids for Tl are drawn at the 80% probability level.

These loose bondings lead to considerable positional disorder of the M⁺ cations in their hosting voids, which were modelled by two overlapping Cs positions between 0.15 (2) and 0.25 (5) Å apart (Fig. 3). The main Cs-atom electron densities with 62 and 72% for the Al- and Ga-containing compounds, respectively, are located on the central position Cs1A. For the Tl compound, only 33% of the electron-density distribution is explained by the central Tl1A position, 36% by the next nearest position Tl1B 0.407 (7) Å away and 27% by the furthest Tl1C position 0.766 (9) Å apart from the central position – so three positions for Tl were needed to get a good fit explaining the electron-density distribution (Fig. 4). The effect of slightly disordered M⁺ cations in this type of compound is well known and was found for most of the previously cited compounds crystallizing in these related structure types; in TlGa₂As(HAsO₄)₆ the positional disorder shows its most extreme form, probably as a result of the influence of the lone electron pair on the Tl⁺ cation.

In contrast to the underbonded M⁺ cations the AsO₆ octahedra are overbonded. The six As—O distances in each of these isotypic compounds are identical and among the shortest of all known AsO₆-containing compounds. TlGa₂As(HAsO₄)₆ shows the shortest average ^[6]As—O distance known so far of 1.806 Å, leading to rather high BVSs of 5.34 v.u. (after Gagné & Hawthorne, 2015). The grand mean As—O bond distance in AsO₆ octahedra in inorganic compounds is 1.830 (2) Å according to Schwendtner & Kolitsch (2007a); this value was determined from 33 AsO₆ octahedra of 31 compounds. Gagné & Hawthorne (2018) determined an identical, but less precise, value of 1.83 (3) Å, based on only 13 AsO₆ octahedra in AsO₆-containing compounds.

A further, indirect effect of the substituting AsO₆ octahedra is a notable change in the As—O distances of the protonated AsO₄ tetrahedra. The average As—O distance in these AsO₄ tetrahedra, with values between 1.687 and 1.688 Å, is slightly larger in all three compounds than the statistical average of 1.686 (10) Å (Schwendtner, 2008 ). The BVSs (Gagné & Hawthorne, 2015) are close to ideal values (4.98–5.00 v.u.). The AsO₄ tetrahedra have two short bond lengths to connected M³⁺O₆ octahedra, but the ^[4]As—O bond length of the O atom shared with the AsO₆ octahedra is elongated (Table 3) because of ^[4]As—O—^[6]As repulsion. The ^[4]As—O⋯H bond is therefore shorter than the average distance of As—O⋯H bonds in HAsO₄ groups [1.72 (3) Å; Schwendtner, 2008].

The average M³⁺—O bond lengths of the octahedrally coordinated Ga cations (1.963–1.965 Å) and Al cations (1.895 Å) are slightly shorter than the grand mean averages of 1.978 (17) and 1.903 (14) Å for ^[6]Ga—O and ^[6]Al—O, respectively (Gagné & Hawthorne, 2018), explaining the slightly higher corresponding BVSs of 3.07 to 3.11 v.u.

3. Synthesis and crystallization

The compounds were grown by hydrothermal synthesis at 493 K (7 d, autogeneous pressure, slow furnace cooling) using Teflon-lined stainless steel autoclaves with an approximate filling volume of 2 cm³. Reagent-grade Cs₂CO₃, Tl₂CO₃, Ga₂O₃, Al₂O₃ and H₃AsO₄·0.5H₂O were used as starting reagents in approximate volume ratios of M⁺:M³⁺:As of 1:1:3, 1:2:4 and 1:1:2 for the TlGa-, CsGa- and CsAl-synthesis batches, respectively. No additional water was added and arsenic acid was present in excess to promote the growth of crystals from a melt or even vapor of arsenic acid under extremely acidic conditions. All three compounds formed large, colourless, pseudo-octahedral crystals, TlGa₂As(HAsO₄)₆ was accompanied by colourless, acicular-to-prismatic crystals of Ga(H₂AsO₄)(H₂As₂O₇) (Schwendtner & Kolitsch, 2017a). All crystals were extracted mechanically and not further washed; they are slightly hygroscopic and decompose slowly over a period of several years.

4. Refinement

Crystal data, data collection and structure refinement details are summarized in Table 4.

Table 4
Experimental details

	CsAl₂As(HAsO₄)₆	CsGa₂As(HAsO₄)₆	TlGa₂As(HAsO₄)₆
Crystal data
M_r	1101.36	1186.84	1258.30
Crystal system, space group	Trigonal, R $[\overline{3}]$ c:H	Trigonal, R $[\overline{3}]$ c:H	Trigonal, R $[\overline{3}]$ c:H
Temperature (K)	293	293	293
a, c (Å)	8.439 (1), 50.169 (11)	8.5199 (10), 50.608 (11)	8.484 (1), 50.724 (11)
V (Å³)	3094.2 (10)	3181.4 (10)	3161.9 (10)
Z	6	6	6
Radiation type	Mo Kα	Mo Kα	Mo Kα
μ (mm⁻¹)	13.14	15.18	21.18
Crystal size (mm)	0.08 × 0.07 × 0.06	0.07 × 0.07 × 0.07	0.08 × 0.07 × 0.05

Data collection
Diffractometer	Nonius KappaCCD single-crystal four-circle	Nonius KappaCCD single-crystal four-circle	Nonius KappaCCD single-crystal four-circle
Absorption correction	Multi-scan (HKL SCALEPACK; Otwinowski et al., 2003 )	Multi-scan (HKL SCALEPACK; Otwinowski et al., 2003)	Multi-scan HKL SCALEPACK (Otwinowski et al., 2003)
T_min, T_max	0.420, 0.506	0.416, 0.416	0.200, 0.347
No. of measured, independent and observed [I > 2σ(I)] reflections	4584, 1259, 1153	4712, 1293, 1134	4682, 1285, 1129
R_int	0.014	0.018	0.024
(sin θ/λ)_max (Å⁻¹)	0.757	0.757	0.757

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.015, 0.034, 1.11	0.018, 0.041, 1.16	0.018, 0.041, 1.10
No. of reflections	1259	1293	1285
No. of parameters	65	65	71
No. of restraints	2	2	2
H-atom treatment	All H-atom parameters refined	All H-atom parameters refined	All H-atom parameters refined
Δρ_max, Δρ_min (e Å⁻³)	0.61, −0.45	0.86, −0.73	0.74, −0.73
Computer programs: COLLECT (Nonius, 2003 ), HKL DENZO, SCALEPACK (Otwinowski et al., 2003), SHELXS97 (Sheldrick, 2008 ), SHELXL2016/6 (Sheldrick, 2015 ), DIAMOND (Brandenburg, 2005 ) and publCIF (Westrip, 2010 ).

For reasons of comparison, the coordinates of RbAl₂As(HAsO₄)₆ (Schwendtner & Kolitsch, 2018a) were used for the refinement. These coordinates are also comparable to the related RbFe(HPO₄)₂ structure type (R $[\overline{3}]$ c; Lii & Wu, 1994). In all compounds, O—H bonds were restrained to 0.9±0.02 Å. During the last refinement steps, residual electron-density peaks of up to 5.54 e Å⁻³ were located close to the M⁺ sites, suggesting irregular displacement parameters and split positions, similar to what was found for many other RbFe(HPO₄)₂-type compounds and relatives thereof (Lesage et al., 2007 ; Schwendtner and Kolitsch, 2018a,b). Therefore, a further position M⁺1B was included in the refinements, which refined to low occupancies and led to considerable decreases in the R factors and weight parameters for all compounds.

This, however, was not satisfactory for TlGa₂As(HAsO₄)₆, where it led to negative electron densities of −2.3 e Å⁻³ at the centre of the Tl1A position, probably an effect of the lone electron pair. Therefore, the Tl atoms were again removed from the model and the three highest residual electron densities from the difference-Fourier map were then refined simultaneously as Tl1a, Tl1b and Tl1c. This led to a much better fit explaining the disordered electron density. The refined bulk occupancies on the disordered M⁺ positions in all compounds were very close to 1, but a restraint was still set in all cases to give a total occupancy of 1.00. The final residual electron densities in all title compounds are < 1 e Å⁻³.

Supporting information

CCDC references: 1857884; 1857883; 1857882

Crystal structure: contains datablocks CsAl2AsHAsO46, CsGa2AsHAsO46, TlGa2AsHAsO46. DOI: https://doi.org/10.1107/S2056989018010721/pj2056sup1.cif

Structure factors: contains datablock CsAl2AsHAsO46. DOI: https://doi.org/10.1107/S2056989018010721/pj2056CsAl2AsHAsO46sup2.hkl

Structure factors: contains datablock CsGa2AsHAsO46. DOI: https://doi.org/10.1107/S2056989018010721/pj2056CsGa2AsHAsO46sup3.hkl

Structure factors: contains datablock TlGa2AsHAsO46. DOI: https://doi.org/10.1107/S2056989018010721/pj2056TlGa2AsHAsO46sup4.hkl

checkCIF report

Computing details top

For all structures, data collection: COLLECT (Nonius, 2003). Cell refinement: (HKL SCALEPACK; Otwinowski et al., 2003) for CsAl2AsHAsO46; HKL SCALEPACK (Otwinowski et al., 2003) for CsGa2AsHAsO46, TlGa2AsHAsO46. For all structures, data reduction: HKL DENZO, SCALEPACK (Otwinowski et al., 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2016/6 (Sheldrick, 2015); molecular graphics: DIAMOND (Brandenburg, 2005); software used to prepare material for publication: publCIF (Westrip, 2010).

Caesium dialuminium arsenic(V) hexakis[hydrogen arsenate(V)] (CsAl2AsHAsO46) top

Crystal data top

CsAl₂As(HAsO₄)₆	D_x = 3.546 Mg m⁻³
M_r = 1101.36	Mo Kα radiation, λ = 0.71073 Å
Trigonal, R3c:H	Cell parameters from 2513 reflections
a = 8.439 (1) Å	θ = 2.4–32.5°
c = 50.169 (11) Å	µ = 13.14 mm⁻¹
V = 3094.2 (10) Å³	T = 293 K
Z = 6	Large pseudo-octahedra, colourless
F(000) = 3060	0.08 × 0.07 × 0.06 mm

Data collection top

Nonius KappaCCD single-crystal four-circle diffractometer	1153 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.014
φ and ω scans	θ_max = 32.5°, θ_min = 2.4°
Absorption correction: multi-scan (HKL SCALEPACK; Otwinowski et al., 2003)	h = −12→12
T_min = 0.420, T_max = 0.506	k = −10→10
4584 measured reflections	l = −75→75
1259 independent reflections

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: difference Fourier map
R[F² > 2σ(F²)] = 0.015	All H-atom parameters refined
wR(F²) = 0.034	w = 1/[σ²(F_o²) + (0.0121P)² + 14.2108P] where P = (F_o² + 2F_c²)/3
S = 1.11	(Δ/σ)_max = 0.007
1259 reflections	Δρ_max = 0.61 e Å⁻³
65 parameters	Δρ_min = −0.45 e Å⁻³
2 restraints	Extinction correction: SHELXL-2016/6 (Sheldrick 2015), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.000152 (15)

Special details top

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

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Cs1A	0.000000	0.000000	0.750000	0.0317 (19)	0.624 (3)
Cs1B	0.000000	−0.018 (3)	0.750000	0.023 (2)	0.1254 (9)
Al1	0.333333	0.666667	0.75637 (2)	0.00616 (14)
As2	0.333333	0.666667	0.666667	0.00670 (8)
As1	−0.44835 (2)	−0.41203 (2)	0.71182 (2)	0.00739 (5)
O1	0.39564 (16)	−0.47264 (16)	0.68660 (2)	0.0100 (2)
O2	−0.46035 (16)	−0.27705 (16)	0.73495 (2)	0.0099 (2)
O3	−0.23352 (18)	−0.28644 (19)	0.69863 (3)	0.0178 (3)
O4	0.48577 (16)	−0.13040 (16)	0.77831 (2)	0.0102 (2)
H	−0.184 (5)	−0.355 (5)	0.7004 (7)	0.066 (11)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cs1A	0.029 (2)	0.029 (2)	0.0366 (19)	0.0146 (12)	0.000	0.000
Cs1B	0.016 (3)	0.028 (4)	0.021 (2)	0.0082 (15)	0.0021 (18)	0.0011 (9)
Al1	0.0066 (2)	0.0066 (2)	0.0053 (3)	0.00329 (11)	0.000	0.000
As2	0.00756 (11)	0.00756 (11)	0.00499 (15)	0.00378 (5)	0.000	0.000
As1	0.00831 (8)	0.00780 (8)	0.00710 (8)	0.00481 (6)	−0.00008 (5)	0.00030 (5)
O1	0.0132 (5)	0.0097 (5)	0.0085 (5)	0.0067 (4)	−0.0030 (4)	0.0000 (4)
O2	0.0106 (5)	0.0099 (5)	0.0097 (5)	0.0055 (4)	0.0007 (4)	−0.0017 (4)
O3	0.0104 (5)	0.0177 (6)	0.0245 (6)	0.0065 (5)	0.0071 (5)	0.0057 (5)
O4	0.0115 (5)	0.0082 (5)	0.0123 (5)	0.0060 (4)	−0.0028 (4)	−0.0035 (4)

Geometric parameters (Å, º) top

Cs1A—Cs1Bⁱ	0.15 (2)	Cs1B—O2ⁱⁱⁱ	3.457 (2)
Cs1A—Cs1Bⁱⁱ	0.15 (2)	Cs1B—O3ⁱⁱ	3.507 (14)
Cs1A—O3ⁱⁱⁱ	3.4066 (15)	Cs1B—O3^v	3.507 (14)
Cs1A—O3ⁱⁱ	3.4066 (16)	Cs1B—O2^v	3.609 (19)
Cs1A—O3^iv	3.4066 (16)	Cs1B—O2ⁱⁱ	3.609 (19)
Cs1A—O3	3.4066 (16)	Cs1B—O4^vi	4.018 (19)
Cs1A—O3^v	3.4066 (15)	Cs1B—O4^vii	4.018 (19)
Cs1A—O3ⁱ	3.4066 (16)	Cs1B—As1ⁱ	4.039 (10)
Cs1A—O2	3.4707 (13)	Cs1B—As1^iv	4.039 (10)
Cs1A—O2^v	3.4707 (12)	Cs1B—As1	4.057 (7)
Cs1A—O2ⁱ	3.4707 (12)	Cs1B—As1ⁱⁱⁱ	4.057 (7)
Cs1A—O2^iv	3.4708 (13)	Al1—O2^viii	1.8933 (12)
Cs1A—O2ⁱⁱⁱ	3.4708 (13)	Al1—O2ⁱⁱ	1.8933 (13)
Cs1A—O2ⁱⁱ	3.4708 (13)	Al1—O2^ix	1.8934 (12)
Cs1A—As1	4.1132 (5)	Al1—O4^x	1.8963 (13)
Cs1A—As1^v	4.1132 (4)	Al1—O4ⁱ	1.8963 (12)
Cs1A—As1ⁱ	4.1132 (5)	Al1—O4^xi	1.8963 (12)
Cs1A—As1^iv	4.1133 (4)	As2—O1^xii	1.8103 (12)
Cs1A—As1ⁱⁱⁱ	4.1133 (4)	As2—O1^xiii	1.8103 (12)
Cs1A—As1ⁱⁱ	4.1133 (5)	As2—O1^xi	1.8104 (11)
Cs1B—Cs1Bⁱ	0.27 (4)	As2—O1ⁱ	1.8104 (12)
Cs1B—Cs1Bⁱⁱ	0.27 (4)	As2—O1^xiv	1.8104 (11)
Cs1B—O3ⁱⁱⁱ	3.345 (8)	As2—O1^x	1.8104 (11)
Cs1B—O3	3.345 (8)	As1—O4ⁱⁱⁱ	1.6639 (12)
Cs1B—O2ⁱ	3.352 (16)	As1—O2	1.6641 (11)
Cs1B—O2^iv	3.352 (16)	As1—O1^xv	1.7094 (12)
Cs1B—O3^iv	3.376 (4)	As1—O3	1.7108 (13)
Cs1B—O3ⁱ	3.376 (4)	O3—H	0.875 (19)
Cs1B—O2	3.457 (2)

Cs1Bⁱ—Cs1A—Cs1Bⁱⁱ	120.0 (2)	O3^v—Cs1B—O4^vii	153.1 (3)
Cs1Bⁱ—Cs1A—O3ⁱⁱⁱ	77.07 (3)	O2^v—Cs1B—O4^vii	143.57 (3)
Cs1Bⁱⁱ—Cs1A—O3ⁱⁱⁱ	130.09 (4)	O2ⁱⁱ—Cs1B—O4^vii	146.38 (3)
Cs1Bⁱ—Cs1A—O3ⁱⁱ	77.07 (3)	O4^vi—Cs1B—O4^vii	50.4 (3)
Cs1Bⁱⁱ—Cs1A—O3ⁱⁱ	65.14 (12)	Cs1Bⁱ—Cs1B—As1ⁱ	91.9 (2)
O3ⁱⁱⁱ—Cs1A—O3ⁱⁱ	154.15 (5)	Cs1Bⁱⁱ—Cs1B—As1ⁱ	141.11 (14)
Cs1Bⁱ—Cs1A—O3^iv	130.09 (3)	O3ⁱⁱⁱ—Cs1B—As1ⁱ	78.8 (2)
Cs1Bⁱⁱ—Cs1A—O3^iv	65.14 (12)	O3—Cs1B—As1ⁱ	80.6 (2)
O3ⁱⁱⁱ—Cs1A—O3^iv	68.99 (4)	O2ⁱ—Cs1B—As1ⁱ	23.77 (5)
O3ⁱⁱ—Cs1A—O3^iv	130.29 (5)	O2^iv—Cs1B—As1ⁱ	101.5 (5)
Cs1Bⁱ—Cs1A—O3	130.09 (3)	O3^iv—Cs1B—As1ⁱ	137.7 (6)
Cs1Bⁱⁱ—Cs1A—O3	77.07 (14)	O3ⁱ—Cs1B—As1ⁱ	24.66 (9)
O3ⁱⁱⁱ—Cs1A—O3	130.29 (5)	O2—Cs1B—As1ⁱ	126.1 (3)
O3ⁱⁱ—Cs1A—O3	68.99 (4)	O2ⁱⁱⁱ—Cs1B—As1ⁱ	49.09 (10)
O3^iv—Cs1A—O3	99.81 (5)	O3ⁱⁱ—Cs1B—As1ⁱ	92.71 (5)
Cs1Bⁱ—Cs1A—O3^v	65.14 (4)	O3^v—Cs1B—As1ⁱ	125.43 (12)
Cs1Bⁱⁱ—Cs1A—O3^v	77.07 (14)	O2^v—Cs1B—As1ⁱ	143.1 (4)
O3ⁱⁱⁱ—Cs1A—O3^v	68.99 (4)	O2ⁱⁱ—Cs1B—As1ⁱ	92.74 (12)
O3ⁱⁱ—Cs1A—O3^v	99.81 (5)	O4^vi—Cs1B—As1ⁱ	64.3 (3)
O3^iv—Cs1A—O3^v	68.99 (4)	O4^vii—Cs1B—As1ⁱ	65.5 (3)
O3—Cs1A—O3^v	154.15 (5)	Cs1Bⁱ—Cs1B—As1^iv	141.1 (3)
Cs1Bⁱ—Cs1A—O3ⁱ	65.14 (4)	Cs1Bⁱⁱ—Cs1B—As1^iv	91.9 (4)
Cs1Bⁱⁱ—Cs1A—O3ⁱ	130.09 (4)	O3ⁱⁱⁱ—Cs1B—As1^iv	80.6 (2)
O3ⁱⁱⁱ—Cs1A—O3ⁱ	99.81 (5)	O3—Cs1B—As1^iv	78.8 (2)
O3ⁱⁱ—Cs1A—O3ⁱ	68.99 (4)	O2ⁱ—Cs1B—As1^iv	101.5 (5)
O3^iv—Cs1A—O3ⁱ	154.15 (5)	O2^iv—Cs1B—As1^iv	23.77 (5)
O3—Cs1A—O3ⁱ	68.99 (4)	O3^iv—Cs1B—As1^iv	24.66 (9)
O3^v—Cs1A—O3ⁱ	130.29 (5)	O3ⁱ—Cs1B—As1^iv	137.7 (6)
Cs1Bⁱ—Cs1A—O2	153.70 (4)	O2—Cs1B—As1^iv	49.09 (10)
Cs1Bⁱⁱ—Cs1A—O2	38.5 (2)	O2ⁱⁱⁱ—Cs1B—As1^iv	126.1 (3)
O3ⁱⁱⁱ—Cs1A—O2	127.04 (3)	O3ⁱⁱ—Cs1B—As1^iv	125.43 (12)
O3ⁱⁱ—Cs1A—O2	78.39 (3)	O3^v—Cs1B—As1^iv	92.71 (5)
O3^iv—Cs1A—O2	62.83 (3)	O2^v—Cs1B—As1^iv	92.74 (12)
O3—Cs1A—O2	45.72 (3)	O2ⁱⁱ—Cs1B—As1^iv	143.1 (4)
O3^v—Cs1A—O2	110.37 (3)	O4^vi—Cs1B—As1^iv	65.5 (3)
O3ⁱ—Cs1A—O2	113.93 (3)	O4^vii—Cs1B—As1^iv	64.3 (3)
Cs1Bⁱ—Cs1A—O2^v	83.46 (2)	As1ⁱ—Cs1B—As1^iv	124.1 (5)
Cs1Bⁱⁱ—Cs1A—O2^v	38.5 (2)	Cs1Bⁱ—Cs1B—As1	135.2 (3)
O3ⁱⁱⁱ—Cs1A—O2^v	113.93 (3)	Cs1Bⁱⁱ—Cs1B—As1	84.4 (4)
O3ⁱⁱ—Cs1A—O2^v	62.83 (3)	O3ⁱⁱⁱ—Cs1B—As1	129.9 (5)
O3^iv—Cs1A—O2^v	78.39 (3)	O3—Cs1B—As1	24.38 (5)
O3—Cs1A—O2^v	110.37 (3)	O2ⁱ—Cs1B—As1	96.4 (4)
O3^v—Cs1A—O2^v	45.72 (3)	O2^iv—Cs1B—As1	49.35 (14)
O3ⁱ—Cs1A—O2^v	127.04 (3)	O3^iv—Cs1B—As1	78.22 (15)
O2—Cs1A—O2^v	77.02 (4)	O3ⁱ—Cs1B—As1	94.4 (2)
Cs1Bⁱ—Cs1A—O2ⁱ	83.46 (2)	O2—Cs1B—As1	23.92 (7)
Cs1Bⁱⁱ—Cs1A—O2ⁱ	153.70 (19)	O2ⁱⁱⁱ—Cs1B—As1	149.8 (5)
O3ⁱⁱⁱ—Cs1A—O2ⁱ	62.83 (3)	O3ⁱⁱ—Cs1B—As1	78.48 (6)
O3ⁱⁱ—Cs1A—O2ⁱ	113.93 (3)	O3^v—Cs1B—As1	132.2 (2)
O3^iv—Cs1A—O2ⁱ	110.37 (3)	O2^v—Cs1B—As1	96.79 (18)
O3—Cs1A—O2ⁱ	78.39 (3)	O2ⁱⁱ—Cs1B—As1	121.4 (3)
O3^v—Cs1A—O2ⁱ	127.04 (3)	O4^vi—Cs1B—As1	92.2 (4)
O3ⁱ—Cs1A—O2ⁱ	45.72 (3)	O4^vii—Cs1B—As1	47.32 (16)
O2—Cs1A—O2ⁱ	115.404 (13)	As1ⁱ—Cs1B—As1	102.3 (3)
O2^v—Cs1A—O2ⁱ	166.91 (4)	As1^iv—Cs1B—As1	57.07 (13)
Cs1Bⁱ—Cs1A—O2^iv	153.70 (4)	Cs1Bⁱ—Cs1B—As1ⁱⁱⁱ	84.4 (2)
Cs1Bⁱⁱ—Cs1A—O2^iv	83.5 (2)	Cs1Bⁱⁱ—Cs1B—As1ⁱⁱⁱ	135.20 (15)
O3ⁱⁱⁱ—Cs1A—O2^iv	78.39 (3)	O3ⁱⁱⁱ—Cs1B—As1ⁱⁱⁱ	24.38 (5)
O3ⁱⁱ—Cs1A—O2^iv	127.04 (3)	O3—Cs1B—As1ⁱⁱⁱ	129.9 (5)
O3^iv—Cs1A—O2^iv	45.72 (3)	O2ⁱ—Cs1B—As1ⁱⁱⁱ	49.35 (14)
O3—Cs1A—O2^iv	62.83 (3)	O2^iv—Cs1B—As1ⁱⁱⁱ	96.4 (4)
O3^v—Cs1A—O2^iv	113.93 (3)	O3^iv—Cs1B—As1ⁱⁱⁱ	94.4 (2)
O3ⁱ—Cs1A—O2^iv	110.37 (3)	O3ⁱ—Cs1B—As1ⁱⁱⁱ	78.22 (15)
O2—Cs1A—O2^iv	52.60 (4)	O2—Cs1B—As1ⁱⁱⁱ	149.8 (5)
O2^v—Cs1A—O2^iv	115.404 (13)	O2ⁱⁱⁱ—Cs1B—As1ⁱⁱⁱ	23.92 (7)
O2ⁱ—Cs1A—O2^iv	77.02 (4)	O3ⁱⁱ—Cs1B—As1ⁱⁱⁱ	132.2 (2)
Cs1Bⁱ—Cs1A—O2ⁱⁱⁱ	38.51 (2)	O3^v—Cs1B—As1ⁱⁱⁱ	78.48 (6)
Cs1Bⁱⁱ—Cs1A—O2ⁱⁱⁱ	153.70 (19)	O2^v—Cs1B—As1ⁱⁱⁱ	121.4 (3)
O3ⁱⁱⁱ—Cs1A—O2ⁱⁱⁱ	45.72 (3)	O2ⁱⁱ—Cs1B—As1ⁱⁱⁱ	96.80 (18)
O3ⁱⁱ—Cs1A—O2ⁱⁱⁱ	110.37 (3)	O4^vi—Cs1B—As1ⁱⁱⁱ	47.32 (16)
O3^iv—Cs1A—O2ⁱⁱⁱ	113.93 (3)	O4^vii—Cs1B—As1ⁱⁱⁱ	92.2 (4)
O3—Cs1A—O2ⁱⁱⁱ	127.04 (3)	As1ⁱ—Cs1B—As1ⁱⁱⁱ	57.07 (13)
O3^v—Cs1A—O2ⁱⁱⁱ	78.39 (3)	As1^iv—Cs1B—As1ⁱⁱⁱ	102.3 (3)
O3ⁱ—Cs1A—O2ⁱⁱⁱ	62.83 (3)	As1—Cs1B—As1ⁱⁱⁱ	138.7 (6)
O2—Cs1A—O2ⁱⁱⁱ	166.91 (4)	O2^viii—Al1—O2ⁱⁱ	90.96 (6)
O2^v—Cs1A—O2ⁱⁱⁱ	115.403 (13)	O2^viii—Al1—O2^ix	90.96 (6)
O2ⁱ—Cs1A—O2ⁱⁱⁱ	52.60 (4)	O2ⁱⁱ—Al1—O2^ix	90.96 (6)
O2^iv—Cs1A—O2ⁱⁱⁱ	115.402 (13)	O2^viii—Al1—O4^x	88.82 (5)
Cs1Bⁱ—Cs1A—O2ⁱⁱ	38.51 (2)	O2ⁱⁱ—Al1—O4^x	178.50 (6)
Cs1Bⁱⁱ—Cs1A—O2ⁱⁱ	83.5 (2)	O2^ix—Al1—O4^x	90.53 (5)
O3ⁱⁱⁱ—Cs1A—O2ⁱⁱ	110.37 (3)	O2^viii—Al1—O4ⁱ	178.50 (6)
O3ⁱⁱ—Cs1A—O2ⁱⁱ	45.72 (3)	O2ⁱⁱ—Al1—O4ⁱ	90.53 (5)
O3^iv—Cs1A—O2ⁱⁱ	127.04 (3)	O2^ix—Al1—O4ⁱ	88.82 (5)
O3—Cs1A—O2ⁱⁱ	113.93 (3)	O4^x—Al1—O4ⁱ	89.70 (6)
O3^v—Cs1A—O2ⁱⁱ	62.83 (3)	O2^viii—Al1—O4^xi	90.53 (5)
O3ⁱ—Cs1A—O2ⁱⁱ	78.39 (3)	O2ⁱⁱ—Al1—O4^xi	88.82 (5)
O2—Cs1A—O2ⁱⁱ	115.404 (13)	O2^ix—Al1—O4^xi	178.50 (6)
O2^v—Cs1A—O2ⁱⁱ	52.60 (4)	O4^x—Al1—O4^xi	89.70 (6)
O2ⁱ—Cs1A—O2ⁱⁱ	115.404 (13)	O4ⁱ—Al1—O4^xi	89.70 (6)
O2^iv—Cs1A—O2ⁱⁱ	166.91 (4)	O2^viii—Al1—Cs1B^x	123.30 (10)
O2ⁱⁱⁱ—Cs1A—O2ⁱⁱ	77.02 (4)	O2ⁱⁱ—Al1—Cs1B^x	99.54 (13)
Cs1Bⁱ—Cs1A—As1	151.960 (16)	O2^ix—Al1—Cs1B^x	33.98 (6)
Cs1Bⁱⁱ—Cs1A—As1	60.19 (18)	O4^x—Al1—Cs1B^x	81.81 (12)
O3ⁱⁱⁱ—Cs1A—As1	126.11 (2)	O4ⁱ—Al1—Cs1B^x	56.21 (9)
O3ⁱⁱ—Cs1A—As1	78.79 (2)	O4^xi—Al1—Cs1B^x	144.65 (7)
O3^iv—Cs1A—As1	77.08 (3)	O2^viii—Al1—Cs1Bⁱ	99.54 (12)
O3—Cs1A—As1	24.02 (2)	O2ⁱⁱ—Al1—Cs1Bⁱ	33.98 (5)
O3^v—Cs1A—As1	133.70 (2)	O2^ix—Al1—Cs1Bⁱ	123.30 (9)
O3ⁱ—Cs1A—As1	92.93 (3)	O4^x—Al1—Cs1Bⁱ	144.65 (6)
O2—Cs1A—As1	23.442 (18)	O4ⁱ—Al1—Cs1Bⁱ	81.81 (12)
O2^v—Cs1A—As1	98.010 (19)	O4^xi—Al1—Cs1Bⁱ	56.21 (9)
O2ⁱ—Cs1A—As1	93.54 (2)	Cs1B^x—Al1—Cs1Bⁱ	119.552 (13)
O2^iv—Cs1A—As1	48.32 (2)	O2^viii—Al1—Cs1B^xi	33.98 (6)
O2ⁱⁱⁱ—Cs1A—As1	146.060 (19)	O2ⁱⁱ—Al1—Cs1B^xi	123.30 (10)
O2ⁱⁱ—Cs1A—As1	123.48 (2)	O2^ix—Al1—Cs1B^xi	99.54 (14)
Cs1Bⁱ—Cs1A—As1^v	67.330 (11)	O4^x—Al1—Cs1B^xi	56.21 (10)
Cs1Bⁱⁱ—Cs1A—As1^v	60.19 (18)	O4ⁱ—Al1—Cs1B^xi	144.65 (7)
O3ⁱⁱⁱ—Cs1A—As1^v	92.93 (3)	O4^xi—Al1—Cs1B^xi	81.81 (14)
O3ⁱⁱ—Cs1A—As1^v	77.09 (3)	Cs1B^x—Al1—Cs1B^xi	119.552 (7)
O3^iv—Cs1A—As1^v	78.78 (2)	Cs1Bⁱ—Al1—Cs1B^xi	119.552 (4)
O3—Cs1A—As1^v	133.71 (2)	O2^viii—Al1—Cs1A^x	122.73 (4)
O3^v—Cs1A—As1^v	24.02 (2)	O2ⁱⁱ—Al1—Cs1A^x	100.35 (4)
O3ⁱ—Cs1A—As1^v	126.11 (2)	O2^ix—Al1—Cs1A^x	33.72 (4)
O2—Cs1A—As1^v	98.010 (19)	O4^x—Al1—Cs1A^x	81.01 (3)
O2^v—Cs1A—As1^v	23.441 (19)	O4ⁱ—Al1—Cs1A^x	56.75 (4)
O2ⁱ—Cs1A—As1^v	146.06 (2)	O4^xi—Al1—Cs1A^x	144.92 (4)
O2^iv—Cs1A—As1^v	123.484 (19)	Cs1B^x—Al1—Cs1A^x	0.93 (14)
O2ⁱⁱⁱ—Cs1A—As1^v	93.54 (2)	Cs1Bⁱ—Al1—Cs1A^x	120.48 (13)
O2ⁱⁱ—Cs1A—As1^v	48.32 (2)	Cs1B^xi—Al1—Cs1A^x	118.65 (14)
As1—Cs1A—As1^v	120.371 (6)	O2^viii—Al1—Cs1A	100.35 (4)
Cs1Bⁱ—Cs1A—As1ⁱ	67.330 (8)	O2ⁱⁱ—Al1—Cs1A	33.72 (4)
Cs1Bⁱⁱ—Cs1A—As1ⁱ	151.96 (3)	O2^ix—Al1—Cs1A	122.73 (4)
O3ⁱⁱⁱ—Cs1A—As1ⁱ	77.09 (3)	O4^x—Al1—Cs1A	144.92 (4)
O3ⁱⁱ—Cs1A—As1ⁱ	92.93 (3)	O4ⁱ—Al1—Cs1A	81.01 (4)
O3^iv—Cs1A—As1ⁱ	133.71 (2)	O4^xi—Al1—Cs1A	56.75 (4)
O3—Cs1A—As1ⁱ	78.79 (2)	Cs1B^x—Al1—Cs1A	118.65 (14)
O3^v—Cs1A—As1ⁱ	126.11 (2)	Cs1Bⁱ—Al1—Cs1A	0.93 (13)
O3ⁱ—Cs1A—As1ⁱ	24.02 (2)	Cs1B^xi—Al1—Cs1A	120.48 (13)
O2—Cs1A—As1ⁱ	123.48 (2)	Cs1A^x—Al1—Cs1A	119.576 (2)
O2^v—Cs1A—As1ⁱ	146.06 (2)	O2^viii—Al1—Cs1A^viii	33.72 (4)
O2ⁱ—Cs1A—As1ⁱ	23.441 (19)	O2ⁱⁱ—Al1—Cs1A^viii	122.74 (4)
O2^iv—Cs1A—As1ⁱ	98.010 (19)	O2^ix—Al1—Cs1A^viii	100.35 (4)
O2ⁱⁱⁱ—Cs1A—As1ⁱ	48.32 (2)	O4^x—Al1—Cs1A^viii	56.75 (4)
O2ⁱⁱ—Cs1A—As1ⁱ	93.54 (2)	O4ⁱ—Al1—Cs1A^viii	144.92 (4)
As1—Cs1A—As1ⁱ	100.065 (9)	O4^xi—Al1—Cs1A^viii	81.01 (4)
As1^v—Cs1A—As1ⁱ	134.660 (5)	Cs1B^x—Al1—Cs1A^viii	120.48 (14)
Cs1Bⁱ—Cs1A—As1^iv	151.959 (16)	Cs1Bⁱ—Al1—Cs1A^viii	118.65 (13)
Cs1Bⁱⁱ—Cs1A—As1^iv	67.33 (18)	Cs1B^xi—Al1—Cs1A^viii	0.93 (14)
O3ⁱⁱⁱ—Cs1A—As1^iv	78.79 (2)	Cs1A^x—Al1—Cs1A^viii	119.576 (2)
O3ⁱⁱ—Cs1A—As1^iv	126.11 (2)	Cs1A—Al1—Cs1A^viii	119.576 (2)
O3^iv—Cs1A—As1^iv	24.02 (2)	O1^xii—As2—O1^xiii	92.41 (5)
O3—Cs1A—As1^iv	77.08 (3)	O1^xii—As2—O1^xi	180.0
O3^v—Cs1A—As1^iv	92.93 (3)	O1^xiii—As2—O1^xi	87.59 (5)
O3ⁱ—Cs1A—As1^iv	133.70 (2)	O1^xii—As2—O1ⁱ	87.59 (5)
O2—Cs1A—As1^iv	48.31 (2)	O1^xiii—As2—O1ⁱ	180.00 (10)
O2^v—Cs1A—As1^iv	93.54 (2)	O1^xi—As2—O1ⁱ	92.41 (5)
O2ⁱ—Cs1A—As1^iv	98.010 (19)	O1^xii—As2—O1^xiv	92.41 (5)
O2^iv—Cs1A—As1^iv	23.441 (18)	O1^xiii—As2—O1^xiv	92.41 (5)
O2ⁱⁱⁱ—Cs1A—As1^iv	123.482 (19)	O1^xi—As2—O1^xiv	87.59 (5)
O2ⁱⁱ—Cs1A—As1^iv	146.060 (19)	O1ⁱ—As2—O1^xiv	87.59 (5)
As1—Cs1A—As1^iv	56.080 (13)	O1^xii—As2—O1^x	87.59 (5)
As1^v—Cs1A—As1^iv	100.065 (7)	O1^xiii—As2—O1^x	87.59 (5)
As1ⁱ—Cs1A—As1^iv	120.371 (6)	O1^xi—As2—O1^x	92.40 (5)
Cs1Bⁱ—Cs1A—As1ⁱⁱⁱ	60.186 (15)	O1ⁱ—As2—O1^x	92.40 (5)
Cs1Bⁱⁱ—Cs1A—As1ⁱⁱⁱ	151.96 (3)	O1^xiv—As2—O1^x	180.00 (7)
O3ⁱⁱⁱ—Cs1A—As1ⁱⁱⁱ	24.02 (2)	O4ⁱⁱⁱ—As1—O2	117.14 (6)
O3ⁱⁱ—Cs1A—As1ⁱⁱⁱ	133.70 (2)	O4ⁱⁱⁱ—As1—O1^xv	101.04 (6)
O3^iv—Cs1A—As1ⁱⁱⁱ	92.93 (3)	O2—As1—O1^xv	114.80 (6)
O3—Cs1A—As1ⁱⁱⁱ	126.11 (2)	O4ⁱⁱⁱ—As1—O3	110.50 (6)
O3^v—Cs1A—As1ⁱⁱⁱ	78.79 (2)	O2—As1—O3	104.71 (7)
O3ⁱ—Cs1A—As1ⁱⁱⁱ	77.08 (3)	O1^xv—As1—O3	108.55 (7)
O2—Cs1A—As1ⁱⁱⁱ	146.058 (19)	O4ⁱⁱⁱ—As1—Cs1Bⁱⁱ	111.95 (18)
O2^v—Cs1A—As1ⁱⁱⁱ	123.483 (19)	O2—As1—Cs1Bⁱⁱ	54.3 (3)
O2ⁱ—Cs1A—As1ⁱⁱⁱ	48.32 (2)	O1^xv—As1—Cs1Bⁱⁱ	146.59 (15)
O2^iv—Cs1A—As1ⁱⁱⁱ	93.54 (2)	O3—As1—Cs1Bⁱⁱ	55.4 (2)
O2ⁱⁱⁱ—Cs1A—As1ⁱⁱⁱ	23.441 (19)	O4ⁱⁱⁱ—As1—Cs1B	108.9 (3)
O2ⁱⁱ—Cs1A—As1ⁱⁱⁱ	98.011 (19)	O2—As1—Cs1B	57.4 (2)
As1—Cs1A—As1ⁱⁱⁱ	134.660 (5)	O1^xv—As1—Cs1B	149.1 (2)
As1^v—Cs1A—As1ⁱⁱⁱ	100.065 (7)	O3—As1—Cs1B	53.82 (8)
As1ⁱ—Cs1A—As1ⁱⁱⁱ	56.081 (12)	Cs1Bⁱⁱ—As1—Cs1B	3.7 (5)
As1^iv—Cs1A—As1ⁱⁱⁱ	100.064 (7)	O4ⁱⁱⁱ—As1—Cs1A	110.78 (4)
Cs1Bⁱ—Cs1A—As1ⁱⁱ	60.186 (14)	O2—As1—Cs1A	56.07 (4)
Cs1Bⁱⁱ—Cs1A—As1ⁱⁱ	67.33 (18)	O1^xv—As1—Cs1A	147.44 (4)
O3ⁱⁱⁱ—Cs1A—As1ⁱⁱ	133.70 (2)	O3—As1—Cs1A	54.16 (5)
O3ⁱⁱ—Cs1A—As1ⁱⁱ	24.02 (2)	Cs1Bⁱⁱ—As1—Cs1A	1.9 (3)
O3^iv—Cs1A—As1ⁱⁱ	126.11 (2)	Cs1B—As1—Cs1A	2.0 (3)
O3—Cs1A—As1ⁱⁱ	92.93 (3)	O4ⁱⁱⁱ—As1—Cs1Bⁱ	111.44 (10)
O3^v—Cs1A—As1ⁱⁱ	77.08 (3)	O2—As1—Cs1Bⁱ	56.52 (7)
O3ⁱ—Cs1A—As1ⁱⁱ	78.79 (2)	O1^xv—As1—Cs1Bⁱ	146.64 (11)
O2—Cs1A—As1ⁱⁱ	93.55 (2)	O3—As1—Cs1Bⁱ	53.34 (12)
O2^v—Cs1A—As1ⁱⁱ	48.32 (2)	Cs1Bⁱⁱ—As1—Cs1Bⁱ	2.2 (3)
O2ⁱ—Cs1A—As1ⁱⁱ	123.48 (2)	Cs1B—As1—Cs1Bⁱ	2.5 (4)
O2^iv—Cs1A—As1ⁱⁱ	146.060 (19)	Cs1A—As1—Cs1Bⁱ	0.97 (13)
O2ⁱⁱⁱ—Cs1A—As1ⁱⁱ	98.011 (19)	O4ⁱⁱⁱ—As1—Cs1B^xvi	44.17 (5)
O2ⁱⁱ—Cs1A—As1ⁱⁱ	23.441 (19)	O2—As1—Cs1B^xvi	93.27 (8)
As1—Cs1A—As1ⁱⁱ	100.065 (9)	O1^xv—As1—Cs1B^xvi	78.98 (10)
As1^v—Cs1A—As1ⁱⁱ	56.081 (13)	O3—As1—Cs1B^xvi	154.47 (5)
As1ⁱ—Cs1A—As1ⁱⁱ	100.065 (9)	Cs1Bⁱⁱ—As1—Cs1B^xvi	129.10 (15)
As1^iv—Cs1A—As1ⁱⁱ	134.660 (5)	Cs1B—As1—Cs1B^xvi	128.6 (2)
As1ⁱⁱⁱ—Cs1A—As1ⁱⁱ	120.371 (6)	Cs1A—As1—Cs1B^xvi	129.41 (10)
Cs1Bⁱ—Cs1B—Cs1Bⁱⁱ	60.00 (4)	Cs1Bⁱ—As1—Cs1B^xvi	130.38 (4)
Cs1Bⁱ—Cs1B—O3ⁱⁱⁱ	94.4 (3)	O4ⁱⁱⁱ—As1—Cs1A^xvii	44.29 (4)
Cs1Bⁱⁱ—Cs1B—O3ⁱⁱⁱ	125.9 (2)	O2—As1—Cs1A^xvii	93.71 (4)
Cs1Bⁱ—Cs1B—O3	125.9 (3)	O1^xv—As1—Cs1A^xvii	78.36 (4)
Cs1Bⁱⁱ—Cs1B—O3	94.4 (4)	O3—As1—Cs1A^xvii	154.48 (5)
O3ⁱⁱⁱ—Cs1B—O3	135.1 (7)	Cs1Bⁱⁱ—As1—Cs1A^xvii	129.75 (5)
Cs1Bⁱ—Cs1B—O2ⁱ	111.1 (2)	Cs1B—As1—Cs1A^xvii	129.29 (11)
Cs1Bⁱⁱ—Cs1B—O2ⁱ	164.59 (9)	Cs1A—As1—Cs1A^xvii	130.055 (13)
O3ⁱⁱⁱ—Cs1B—O2ⁱ	64.7 (3)	Cs1Bⁱ—As1—Cs1A^xvii	131.03 (14)
O3—Cs1B—O2ⁱ	80.9 (4)	Cs1B^xvi—As1—Cs1A^xvii	0.65 (10)
Cs1Bⁱ—Cs1B—O2^iv	164.6 (2)	O4ⁱⁱⁱ—As1—Cs1B^xviii	45.8 (2)
Cs1Bⁱⁱ—Cs1B—O2^iv	111.1 (4)	O2—As1—Cs1B^xviii	92.99 (12)
O3ⁱⁱⁱ—Cs1B—O2^iv	80.9 (4)	O1^xv—As1—Cs1B^xviii	77.45 (15)
O3—Cs1B—O2^iv	64.7 (3)	O3—As1—Cs1B^xviii	155.9 (2)
O2ⁱ—Cs1B—O2^iv	80.3 (5)	Cs1Bⁱⁱ—As1—Cs1B^xviii	130.167 (13)
Cs1Bⁱ—Cs1B—O3^iv	117.8 (3)	Cs1B—As1—Cs1B^xviii	129.84 (3)
Cs1Bⁱⁱ—Cs1B—O3^iv	81.1 (4)	Cs1A—As1—Cs1B^xviii	130.54 (7)
O3ⁱⁱⁱ—Cs1B—O3^iv	70.08 (15)	Cs1Bⁱ—As1—Cs1B^xviii	131.5 (2)
O3—Cs1B—O3^iv	101.7 (3)	Cs1B^xvi—As1—Cs1B^xviii	1.8 (3)
O2ⁱ—Cs1B—O3^iv	114.1 (5)	Cs1A^xvii—As1—Cs1B^xviii	1.5 (2)
O2^iv—Cs1B—O3^iv	46.81 (15)	O4ⁱⁱⁱ—As1—Cs1B^xvii	42.9 (2)
Cs1Bⁱ—Cs1B—O3ⁱ	81.1 (3)	O2—As1—Cs1B^xvii	94.85 (18)
Cs1Bⁱⁱ—Cs1B—O3ⁱ	117.8 (2)	O1^xv—As1—Cs1B^xvii	78.69 (8)
O3ⁱⁱⁱ—Cs1B—O3ⁱ	101.7 (3)	O3—As1—Cs1B^xvii	153.1 (2)
O3—Cs1B—O3ⁱ	70.08 (15)	Cs1Bⁱⁱ—As1—Cs1B^xvii	129.92 (2)
O2ⁱ—Cs1B—O3ⁱ	46.81 (15)	Cs1B—As1—Cs1B^xvii	129.35 (12)
O2^iv—Cs1B—O3ⁱ	114.1 (5)	Cs1A—As1—Cs1B^xvii	130.167 (19)
O3^iv—Cs1B—O3ⁱ	159.2 (7)	Cs1Bⁱ—As1—Cs1B^xvii	131.14 (15)
Cs1Bⁱ—Cs1B—O2	123.2 (4)	Cs1B^xvi—As1—Cs1B^xvii	1.6 (2)
Cs1Bⁱⁱ—Cs1B—O2	64.8 (5)	Cs1A^xvii—As1—Cs1B^xvii	1.4 (2)
O3ⁱⁱⁱ—Cs1B—O2	129.6 (3)	Cs1B^xviii—As1—Cs1B^xvii	2.9 (4)
O3—Cs1B—O2	46.24 (7)	As1^xix—O1—As2^xx	130.17 (7)
O2ⁱ—Cs1B—O2	119.0 (5)	As1^xix—O1—Cs1B^vi	81.42 (16)
O2^iv—Cs1B—O2	53.68 (15)	As2^xx—O1—Cs1B^vi	129.94 (11)
O3^iv—Cs1B—O2	63.29 (6)	As1^xix—O1—Cs1A^xx	82.55 (4)
O3ⁱ—Cs1B—O2	115.10 (14)	As2^xx—O1—Cs1A^xx	129.26 (5)
Cs1Bⁱ—Cs1B—O2ⁱⁱⁱ	64.8 (3)	Cs1B^vi—O1—Cs1A^xx	1.14 (17)
Cs1Bⁱⁱ—Cs1B—O2ⁱⁱⁱ	123.2 (2)	As1^xix—O1—Cs1B^xxi	83.66 (17)
O3ⁱⁱⁱ—Cs1B—O2ⁱⁱⁱ	46.23 (7)	As2^xx—O1—Cs1B^xxi	127.6 (2)
O3—Cs1B—O2ⁱⁱⁱ	129.7 (3)	Cs1B^vi—O1—Cs1B^xxi	2.5 (3)
O2ⁱ—Cs1B—O2ⁱⁱⁱ	53.68 (15)	Cs1A^xx—O1—Cs1B^xxi	1.7 (2)
O2^iv—Cs1B—O2ⁱⁱⁱ	119.0 (5)	As1—O2—Al1^xvii	125.94 (7)
O3^iv—Cs1B—O2ⁱⁱⁱ	115.10 (14)	As1—O2—Cs1Bⁱⁱ	101.9 (2)
O3ⁱ—Cs1B—O2ⁱⁱⁱ	63.29 (6)	Al1^xvii—O2—Cs1Bⁱⁱ	127.63 (17)
O2—Cs1B—O2ⁱⁱⁱ	172.0 (7)	As1—O2—Cs1B	98.7 (3)
Cs1Bⁱ—Cs1B—O3ⁱⁱ	58.4 (2)	Al1^xvii—O2—Cs1B	129.54 (14)
Cs1Bⁱⁱ—Cs1B—O3ⁱⁱ	50.60 (16)	Cs1Bⁱⁱ—O2—Cs1B	4.1 (6)
O3ⁱⁱⁱ—Cs1B—O3ⁱⁱ	151.4 (4)	As1—O2—Cs1A	100.49 (5)
O3—Cs1B—O3ⁱⁱ	68.50 (9)	Al1^xvii—O2—Cs1A	128.67 (5)
O2ⁱ—Cs1B—O3ⁱⁱ	114.37 (6)	Cs1Bⁱⁱ—O2—Cs1A	1.6 (2)
O2^iv—Cs1B—O3ⁱⁱ	127.63 (7)	Cs1B—O2—Cs1A	2.5 (4)
O3^iv—Cs1B—O3ⁱⁱ	127.8 (4)	As1—O2—Cs1Bⁱ	100.86 (7)
O3ⁱ—Cs1B—O3ⁱⁱ	68.17 (13)	Al1^xvii—O2—Cs1Bⁱ	128.74 (5)
O2—Cs1B—O3ⁱⁱ	77.24 (17)	Cs1Bⁱⁱ—O2—Cs1Bⁱ	1.12 (16)
O2ⁱⁱⁱ—Cs1B—O3ⁱⁱ	108.3 (3)	Cs1B—O2—Cs1Bⁱ	3.5 (5)
Cs1Bⁱ—Cs1B—O3^v	50.6 (2)	Cs1A—O2—Cs1Bⁱ	1.08 (14)
Cs1Bⁱⁱ—Cs1B—O3^v	58.37 (14)	As1—O3—Cs1B	101.80 (6)
O3ⁱⁱⁱ—Cs1B—O3^v	68.50 (9)	As1—O3—Cs1Bⁱⁱ	99.9 (3)
O3—Cs1B—O3^v	151.4 (4)	Cs1B—O3—Cs1Bⁱⁱ	4.5 (6)
O2ⁱ—Cs1B—O3^v	127.63 (7)	As1—O3—Cs1A	101.82 (6)
O2^iv—Cs1B—O3^v	114.37 (6)	Cs1B—O3—Cs1A	2.4 (3)
O3^iv—Cs1B—O3^v	68.17 (13)	Cs1Bⁱⁱ—O3—Cs1A	2.5 (4)
O3ⁱ—Cs1B—O3^v	127.8 (4)	As1—O3—Cs1Bⁱ	103.6 (2)
O2—Cs1B—O3^v	108.3 (3)	Cs1B—O3—Cs1Bⁱ	3.5 (5)
O2ⁱⁱⁱ—Cs1B—O3^v	77.24 (17)	Cs1Bⁱⁱ—O3—Cs1Bⁱ	3.8 (5)
O3ⁱⁱ—Cs1B—O3^v	96.0 (5)	Cs1A—O3—Cs1Bⁱ	1.9 (3)
Cs1Bⁱ—Cs1B—O2^v	53.28 (17)	As1—O3—H	105 (3)
Cs1Bⁱⁱ—Cs1B—O2^v	14.29 (7)	Cs1B—O3—H	93 (3)
O3ⁱⁱⁱ—Cs1B—O2^v	112.0 (3)	Cs1Bⁱⁱ—O3—H	98 (2)
O3—Cs1B—O2^v	108.5 (3)	Cs1A—O3—H	96 (2)
O2ⁱ—Cs1B—O2^v	164.4 (4)	Cs1Bⁱ—O3—H	96 (3)
O2^iv—Cs1B—O2^v	114.85 (9)	As1ⁱⁱⁱ—O4—Al1^xx	127.34 (7)
O3^iv—Cs1B—O2^v	76.9 (2)	As1ⁱⁱⁱ—O4—Cs1B^xxii	119.06 (10)
O3ⁱ—Cs1B—O2^v	123.6 (5)	Al1^xx—O4—Cs1B^xxii	100.69 (5)
O2—Cs1B—O2^v	75.4 (2)	As1ⁱⁱⁱ—O4—Cs1A^xix	119.48 (5)
O2ⁱⁱⁱ—Cs1B—O2^v	112.3 (4)	Al1^xx—O4—Cs1A^xix	100.82 (4)
O3ⁱⁱ—Cs1B—O2^v	60.5 (3)	Cs1B^xxii—O4—Cs1A^xix	0.90 (13)
O3^v—Cs1B—O2^v	44.1 (2)	As1ⁱⁱⁱ—O4—Cs1B^xix	121.4 (3)
Cs1Bⁱ—Cs1B—O2ⁱⁱ	14.29 (3)	Al1^xx—O4—Cs1B^xix	99.51 (19)
Cs1Bⁱⁱ—Cs1B—O2ⁱⁱ	53.28 (3)	Cs1B^xxii—O4—Cs1B^xix	2.7 (4)
O3ⁱⁱⁱ—Cs1B—O2ⁱⁱ	108.5 (3)	Cs1A^xix—O4—Cs1B^xix	2.0 (3)
O3—Cs1B—O2ⁱⁱ	112.0 (3)	As1ⁱⁱⁱ—O4—Cs1B^xxiii	117.9 (2)
O2ⁱ—Cs1B—O2ⁱⁱ	114.85 (9)	Al1^xx—O4—Cs1B^xxiii	102.2 (2)
O2^iv—Cs1B—O2ⁱⁱ	164.4 (4)	Cs1B^xxii—O4—Cs1B^xxiii	1.5 (2)
O3^iv—Cs1B—O2ⁱⁱ	123.6 (5)	Cs1A^xix—O4—Cs1B^xxiii	1.6 (2)
O3ⁱ—Cs1B—O2ⁱⁱ	76.9 (2)	Cs1B^xix—O4—Cs1B^xxiii	3.5 (5)
O2—Cs1B—O2ⁱⁱ	112.3 (4)	As1ⁱⁱⁱ—O4—Cs1B	52.18 (19)
O2ⁱⁱⁱ—Cs1B—O2ⁱⁱ	75.4 (2)	Al1^xx—O4—Cs1B	75.5 (2)
O3ⁱⁱ—Cs1B—O2ⁱⁱ	44.1 (2)	Cs1B^xxii—O4—Cs1B	135.11 (6)
O3^v—Cs1B—O2ⁱⁱ	60.5 (3)	Cs1A^xix—O4—Cs1B	136.01 (8)
O2^v—Cs1B—O2ⁱⁱ	50.4 (3)	Cs1B^xix—O4—Cs1B	137.3 (2)
Cs1Bⁱ—Cs1B—O4^vi	131.69 (8)	Cs1B^xxiii—O4—Cs1B	135.55 (3)
Cs1Bⁱⁱ—Cs1B—O4^vi	154.46 (10)	As1ⁱⁱⁱ—O4—Cs1Bⁱ	49.73 (17)
O3ⁱⁱⁱ—Cs1B—O4^vi	42.3 (2)	Al1^xx—O4—Cs1Bⁱ	78.1 (2)
O3—Cs1B—O4^vi	92.7 (5)	Cs1B^xxii—O4—Cs1Bⁱ	133.5 (3)
O2ⁱ—Cs1B—O4^vi	40.9 (2)	Cs1A^xix—O4—Cs1Bⁱ	134.38 (18)
O2^iv—Cs1B—O4^vi	51.1 (3)	Cs1B^xix—O4—Cs1Bⁱ	135.76 (3)
O3^iv—Cs1B—O4^vi	73.4 (3)	Cs1B^xxiii—O4—Cs1Bⁱ	133.8 (3)
O3ⁱ—Cs1B—O4^vi	87.7 (4)	Cs1B—O4—Cs1Bⁱ	3.1 (4)
O2—Cs1B—O4^vi	104.2 (4)	As1ⁱⁱⁱ—O4—Cs1A	50.92 (3)
O2ⁱⁱⁱ—Cs1B—O4^vi	68.2 (2)	Al1^xx—O4—Cs1A	76.77 (3)
O3ⁱⁱ—Cs1B—O4^vi	153.1 (3)	Cs1B^xxii—O4—Cs1A	134.61 (13)
O3^v—Cs1B—O4^vi	108.65 (13)	Cs1A^xix—O4—Cs1A	135.51 (3)
O2^v—Cs1B—O4^vi	146.38 (3)	Cs1B^xix—O4—Cs1A	136.84 (18)
O2ⁱⁱ—Cs1B—O4^vi	143.57 (3)	Cs1B^xxiii—O4—Cs1A	135.01 (8)
Cs1Bⁱ—Cs1B—O4^vii	154.46 (3)	Cs1B—O4—Cs1A	1.4 (2)
Cs1Bⁱⁱ—Cs1B—O4^vii	131.7 (2)	Cs1Bⁱ—O4—Cs1A	1.7 (3)
O3ⁱⁱⁱ—Cs1B—O4^vii	92.7 (5)	As1ⁱⁱⁱ—O4—Cs1Bⁱⁱ	50.88 (4)
O3—Cs1B—O4^vii	42.3 (2)	Al1^xx—O4—Cs1Bⁱⁱ	76.75 (4)
O2ⁱ—Cs1B—O4^vii	51.1 (3)	Cs1B^xxii—O4—Cs1Bⁱⁱ	135.21 (5)
O2^iv—Cs1B—O4^vii	40.9 (2)	Cs1A^xix—O4—Cs1Bⁱⁱ	136.11 (9)
O3^iv—Cs1B—O4^vii	87.7 (4)	Cs1B^xix—O4—Cs1Bⁱⁱ	137.4 (3)
O3ⁱ—Cs1B—O4^vii	73.4 (3)	Cs1B^xxiii—O4—Cs1Bⁱⁱ	135.61 (3)
O2—Cs1B—O4^vii	68.2 (2)	Cs1B—O4—Cs1Bⁱⁱ	1.30 (19)
O2ⁱⁱⁱ—Cs1B—O4^vii	104.2 (4)	Cs1Bⁱ—O4—Cs1Bⁱⁱ	2.1 (3)
O3ⁱⁱ—Cs1B—O4^vii	108.65 (13)	Cs1A—O4—Cs1Bⁱⁱ	0.59 (8)

Symmetry codes: (i) −y, x−y, z; (ii) −x+y, −x, z; (iii) −x, −x+y, −z+3/2; (iv) y, x, −z+3/2; (v) x−y, −y, −z+3/2; (vi) −y, x−y−1, z; (vii) y, x−1, −z+3/2; (viii) x+1, y+1, z; (ix) −y, x−y+1, z; (x) x, y+1, z; (xi) −x+y+1, −x+1, z; (xii) x−y−1/3, x+1/3, −z+4/3; (xiii) y+2/3, −x+y+4/3, −z+4/3; (xiv) −x+2/3, −y+1/3, −z+4/3; (xv) x−1, y, z; (xvi) −y−1, x−y−1, z; (xvii) x−1, y−1, z; (xviii) −x+y−1, −x−1, z; (xix) x+1, y, z; (xx) x, y−1, z; (xxi) −x+y, −x−1, z; (xxii) −x+y+1, −x, z; (xxiii) −y+1, x−y, z.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O3—H···O4^vii	0.88 (2)	1.94 (2)	2.7321 (18)	150 (3)

Symmetry code: (vii) y, x−1, −z+3/2.

Caesium digallium arsenic(V) hexakis[hydrogen arsenate(V)] (CsGa2AsHAsO46) top

Crystal data top

CsGa₂As(HAsO₄)₆	D_x = 3.717 Mg m⁻³
M_r = 1186.84	Mo Kα radiation, λ = 0.71073 Å
Trigonal, R3c:H	Cell parameters from 2582 reflections
a = 8.5199 (10) Å	θ = 2.9–32.6°
c = 50.608 (11) Å	µ = 15.18 mm⁻¹
V = 3181.4 (10) Å³	T = 293 K
Z = 6	Pseudo-octahedra, colourless
F(000) = 3276	0.07 × 0.07 × 0.07 mm

Data collection top

Nonius KappaCCD single-crystal four-circle diffractometer	1134 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.018
φ and ω scans	θ_max = 32.6°, θ_min = 2.9°
Absorption correction: multi-scan (HKL SCALEPACK; Otwinowski et al., 2003)	h = −12→12
T_min = 0.416, T_max = 0.416	k = −10→10
4712 measured reflections	l = −76→76
1293 independent reflections

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: difference Fourier map
R[F² > 2σ(F²)] = 0.018	All H-atom parameters refined
wR(F²) = 0.041	w = 1/[σ²(F_o²) + (0.0155P)² + 13.7864P] where P = (F_o² + 2F_c²)/3
S = 1.16	(Δ/σ)_max = 0.004
1293 reflections	Δρ_max = 0.86 e Å⁻³
65 parameters	Δρ_min = −0.72 e Å⁻³
2 restraints	Extinction correction: SHELXL-2016/6 (Sheldrick 2015), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.000080 (16)

Special details top

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Cs1A	0.000000	0.000000	0.750000	0.033 (3)	0.720 (3)
Cs1B	0.000000	−0.030 (5)	0.750000	0.0264 (19)	0.0932 (9)
Ga1	0.333333	0.666667	0.75610 (2)	0.00886 (8)
As2	0.333333	0.666667	0.666667	0.00779 (10)
As1	−0.44795 (3)	−0.41187 (3)	0.71128 (2)	0.00894 (6)
O1	0.3969 (2)	−0.47002 (19)	0.68643 (3)	0.0119 (3)
O2	−0.4545 (2)	−0.27504 (19)	0.73418 (3)	0.0113 (3)
O3	−0.2351 (2)	−0.2915 (2)	0.69800 (4)	0.0203 (3)
O4	0.4903 (2)	−0.1257 (2)	0.77880 (3)	0.0121 (3)
H	−0.179 (5)	−0.350 (5)	0.7009 (7)	0.045 (11)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cs1A	0.030 (4)	0.030 (4)	0.041 (2)	0.015 (2)	0.000	0.000
Cs1B	0.021 (6)	0.024 (4)	0.034 (5)	0.010 (3)	0.002 (2)	0.0011 (11)
Ga1	0.00933 (11)	0.00933 (11)	0.00791 (16)	0.00466 (6)	0.000	0.000
As2	0.00862 (13)	0.00862 (13)	0.00615 (19)	0.00431 (7)	0.000	0.000
As1	0.00989 (10)	0.00944 (10)	0.00872 (9)	0.00576 (8)	0.00007 (7)	0.00054 (7)
O1	0.0154 (7)	0.0121 (6)	0.0097 (6)	0.0081 (6)	−0.0034 (5)	0.0000 (5)
O2	0.0114 (6)	0.0108 (6)	0.0114 (6)	0.0054 (5)	0.0004 (5)	−0.0020 (5)
O3	0.0122 (7)	0.0210 (8)	0.0281 (9)	0.0086 (7)	0.0080 (6)	0.0067 (7)
O4	0.0143 (7)	0.0101 (6)	0.0143 (6)	0.0079 (6)	−0.0036 (5)	−0.0039 (5)

Geometric parameters (Å, º) top

Cs1A—Cs1Bⁱ	0.25 (5)	Cs1B—O2	3.451 (2)
Cs1A—Cs1Bⁱⁱ	0.25 (4)	Cs1B—O2ⁱⁱⁱ	3.451 (2)
Cs1A—O2	3.4719 (16)	Cs1B—O3ⁱⁱ	3.65 (3)
Cs1A—O2ⁱⁱⁱ	3.4719 (15)	Cs1B—O3^v	3.65 (3)
Cs1A—O2^iv	3.4719 (16)	Cs1B—O2ⁱⁱ	3.70 (4)
Cs1A—O2ⁱⁱ	3.4719 (15)	Cs1B—O2^v	3.70 (4)
Cs1A—O2^v	3.4719 (15)	Cs1B—O4^vi	3.95 (4)
Cs1A—O2ⁱ	3.4719 (15)	Cs1B—O4^vii	3.95 (4)
Cs1A—O3ⁱⁱⁱ	3.4828 (19)	Cs1B—As1^iv	4.043 (19)
Cs1A—O3ⁱⁱ	3.4828 (19)	Cs1B—As1ⁱ	4.043 (19)
Cs1A—O3^iv	3.4829 (19)	Cs1B—As1ⁱⁱⁱ	4.072 (14)
Cs1A—O3^v	3.4829 (19)	Cs1B—As1	4.072 (14)
Cs1A—O3ⁱ	3.4829 (19)	Ga1—O2^viii	1.9612 (14)
Cs1A—O3	3.483 (2)	Ga1—O2ⁱⁱ	1.9612 (15)
Cs1A—As1ⁱⁱⁱ	4.1625 (5)	Ga1—O2^ix	1.9612 (15)
Cs1A—As1^v	4.1625 (5)	Ga1—O4^x	1.9679 (15)
Cs1A—As1^iv	4.1625 (5)	Ga1—O4ⁱ	1.9679 (15)
Cs1A—As1ⁱⁱ	4.1625 (5)	Ga1—O4^xi	1.9679 (15)
Cs1A—As1ⁱ	4.1625 (5)	As2—O1^xii	1.8109 (14)
Cs1A—As1	4.1626 (5)	As2—O1^xiii	1.8109 (15)
Cs1B—Cs1Bⁱ	0.44 (8)	As2—O1^xiv	1.8109 (14)
Cs1B—Cs1Bⁱⁱ	0.44 (7)	As2—O1ⁱ	1.8109 (15)
Cs1B—O2^iv	3.28 (3)	As2—O1^xi	1.8109 (14)
Cs1B—O2ⁱ	3.28 (3)	As2—O1^x	1.8109 (14)
Cs1B—O3ⁱⁱⁱ	3.383 (16)	As1—O2	1.6646 (14)
Cs1B—O3	3.383 (16)	As1—O4ⁱⁱⁱ	1.6670 (15)
Cs1B—O3^iv	3.436 (7)	As1—O1^xv	1.7089 (14)
Cs1B—O3ⁱ	3.436 (7)	As1—O3	1.7125 (17)

Cs1Bⁱ—Cs1A—Cs1Bⁱⁱ	120.0 (3)	Cs1Bⁱⁱ—Cs1B—O4^vii	153.66 (17)
Cs1Bⁱ—Cs1A—O2	153.53 (4)	O2^iv—Cs1B—O4^vii	52.0 (6)
Cs1Bⁱⁱ—Cs1A—O2	38.9 (2)	O2ⁱ—Cs1B—O4^vii	43.4 (5)
Cs1Bⁱ—Cs1A—O2ⁱⁱⁱ	38.93 (3)	O3ⁱⁱⁱ—Cs1B—O4^vii	42.8 (4)
Cs1Bⁱⁱ—Cs1A—O2ⁱⁱⁱ	153.5 (2)	O3—Cs1B—O4^vii	94.6 (9)
O2—Cs1A—O2ⁱⁱⁱ	166.53 (5)	O3^iv—Cs1B—O4^vii	74.4 (6)
Cs1Bⁱ—Cs1A—O2^iv	153.53 (4)	O3ⁱ—Cs1B—O4^vii	90.2 (7)
Cs1Bⁱⁱ—Cs1A—O2^iv	83.3 (3)	O2—Cs1B—O4^vii	105.9 (9)
O2—Cs1A—O2^iv	52.94 (5)	O2ⁱⁱⁱ—Cs1B—O4^vii	69.3 (5)
O2ⁱⁱⁱ—Cs1A—O2^iv	114.848 (17)	O3ⁱⁱ—Cs1B—O4^vii	155.2 (6)
Cs1Bⁱ—Cs1A—O2ⁱⁱ	38.93 (3)	O3^v—Cs1B—O4^vii	108.8 (2)
Cs1Bⁱⁱ—Cs1A—O2ⁱⁱ	83.3 (3)	O2ⁱⁱ—Cs1B—O4^vii	144.37 (3)
O2—Cs1A—O2ⁱⁱ	114.849 (17)	O2^v—Cs1B—O4^vii	145.20 (3)
O2ⁱⁱⁱ—Cs1A—O2ⁱⁱ	77.86 (5)	O4^vi—Cs1B—O4^vii	51.9 (5)
O2^iv—Cs1A—O2ⁱⁱ	166.53 (5)	Cs1Bⁱ—Cs1B—As1^iv	139.7 (5)
Cs1Bⁱ—Cs1A—O2^v	83.27 (2)	Cs1Bⁱⁱ—Cs1B—As1^iv	90.7 (7)
Cs1Bⁱⁱ—Cs1A—O2^v	38.9 (2)	O2^iv—Cs1B—As1^iv	23.43 (7)
O2—Cs1A—O2^v	77.86 (5)	O2ⁱ—Cs1B—As1^iv	104.5 (10)
O2ⁱⁱⁱ—Cs1A—O2^v	114.847 (17)	O3ⁱⁱⁱ—Cs1B—As1^iv	81.1 (5)
O2^iv—Cs1A—O2^v	114.848 (17)	O3—Cs1B—As1^iv	80.2 (5)
O2ⁱⁱ—Cs1A—O2^v	52.94 (5)	O3^iv—Cs1B—As1^iv	24.81 (16)
Cs1Bⁱ—Cs1A—O2ⁱ	83.27 (2)	O3ⁱ—Cs1B—As1^iv	140.9 (11)
Cs1Bⁱⁱ—Cs1A—O2ⁱ	153.5 (2)	O2—Cs1B—As1^iv	50.4 (2)
O2—Cs1A—O2ⁱ	114.848 (17)	O2ⁱⁱⁱ—Cs1B—As1^iv	126.7 (7)
O2ⁱⁱⁱ—Cs1A—O2ⁱ	52.94 (5)	O3ⁱⁱ—Cs1B—As1^iv	124.7 (3)
O2^iv—Cs1A—O2ⁱ	77.86 (5)	O3^v—Cs1B—As1^iv	92.41 (13)
O2ⁱⁱ—Cs1A—O2ⁱ	114.848 (17)	O2ⁱⁱ—Cs1B—As1^iv	141.3 (8)
O2^v—Cs1A—O2ⁱ	166.53 (5)	O2^v—Cs1B—As1^iv	91.9 (3)
Cs1Bⁱ—Cs1A—O3ⁱⁱⁱ	77.37 (3)	O4^vi—Cs1B—As1^iv	66.4 (5)
Cs1Bⁱⁱ—Cs1A—O3ⁱⁱⁱ	130.09 (5)	O4^vii—Cs1B—As1^iv	66.1 (5)
O2—Cs1A—O3ⁱⁱⁱ	127.26 (4)	Cs1Bⁱ—Cs1B—As1ⁱ	90.7 (5)
O2ⁱⁱⁱ—Cs1A—O3ⁱⁱⁱ	45.15 (4)	Cs1Bⁱⁱ—Cs1B—As1ⁱ	139.7 (4)
O2^iv—Cs1A—O3ⁱⁱⁱ	77.63 (4)	O2^iv—Cs1B—As1ⁱ	104.5 (10)
O2ⁱⁱ—Cs1A—O3ⁱⁱⁱ	111.42 (4)	O2ⁱ—Cs1B—As1ⁱ	23.43 (7)
O2^v—Cs1A—O3ⁱⁱⁱ	113.36 (4)	O3ⁱⁱⁱ—Cs1B—As1ⁱ	80.2 (5)
O2ⁱ—Cs1A—O3ⁱⁱⁱ	63.40 (4)	O3—Cs1B—As1ⁱ	81.1 (5)
Cs1Bⁱ—Cs1A—O3ⁱⁱ	77.37 (3)	O3^iv—Cs1B—As1ⁱ	140.9 (11)
Cs1Bⁱⁱ—Cs1A—O3ⁱⁱ	64.82 (14)	O3ⁱ—Cs1B—As1ⁱ	24.81 (16)
O2—Cs1A—O3ⁱⁱ	77.64 (4)	O2—Cs1B—As1ⁱ	126.7 (7)
O2ⁱⁱⁱ—Cs1A—O3ⁱⁱ	111.42 (4)	O2ⁱⁱⁱ—Cs1B—As1ⁱ	50.4 (2)
O2^iv—Cs1A—O3ⁱⁱ	127.26 (4)	O3ⁱⁱ—Cs1B—As1ⁱ	92.41 (13)
O2ⁱⁱ—Cs1A—O3ⁱⁱ	45.15 (4)	O3^v—Cs1B—As1ⁱ	124.7 (3)
O2^v—Cs1A—O3ⁱⁱ	63.40 (4)	O2ⁱⁱ—Cs1B—As1ⁱ	91.9 (3)
O2ⁱ—Cs1A—O3ⁱⁱ	113.36 (4)	O2^v—Cs1B—As1ⁱ	141.3 (8)
O3ⁱⁱⁱ—Cs1A—O3ⁱⁱ	154.75 (6)	O4^vi—Cs1B—As1ⁱ	66.1 (5)
Cs1Bⁱ—Cs1A—O3^iv	130.09 (3)	O4^vii—Cs1B—As1ⁱ	66.4 (5)
Cs1Bⁱⁱ—Cs1A—O3^iv	64.82 (15)	As1^iv—Cs1B—As1ⁱ	126.9 (11)
O2—Cs1A—O3^iv	63.40 (4)	Cs1Bⁱ—Cs1B—As1ⁱⁱⁱ	83.1 (5)
O2ⁱⁱⁱ—Cs1A—O3^iv	113.36 (4)	Cs1Bⁱⁱ—Cs1B—As1ⁱⁱⁱ	133.8 (4)
O2^iv—Cs1A—O3^iv	45.15 (4)	O2^iv—Cs1B—As1ⁱⁱⁱ	97.9 (8)
O2ⁱⁱ—Cs1A—O3^iv	127.26 (4)	O2ⁱ—Cs1B—As1ⁱⁱⁱ	50.8 (3)
O2^v—Cs1A—O3^iv	77.63 (4)	O3ⁱⁱⁱ—Cs1B—As1ⁱⁱⁱ	24.39 (9)
O2ⁱ—Cs1A—O3^iv	111.42 (4)	O3—Cs1B—As1ⁱⁱⁱ	132.1 (10)
O3ⁱⁱⁱ—Cs1A—O3^iv	69.12 (4)	O3^iv—Cs1B—As1ⁱⁱⁱ	95.2 (4)
O3ⁱⁱ—Cs1A—O3^iv	129.64 (6)	O3ⁱ—Cs1B—As1ⁱⁱⁱ	79.1 (3)
Cs1Bⁱ—Cs1A—O3^v	64.82 (4)	O2—Cs1B—As1ⁱⁱⁱ	152.4 (10)
Cs1Bⁱⁱ—Cs1A—O3^v	77.37 (17)	O2ⁱⁱⁱ—Cs1B—As1ⁱⁱⁱ	23.78 (13)
O2—Cs1A—O3^v	111.41 (4)	O3ⁱⁱ—Cs1B—As1ⁱⁱⁱ	131.7 (5)
O2ⁱⁱⁱ—Cs1A—O3^v	77.64 (4)	O3^v—Cs1B—As1ⁱⁱⁱ	77.69 (14)
O2^iv—Cs1A—O3^v	113.36 (4)	O2ⁱⁱ—Cs1B—As1ⁱⁱⁱ	96.6 (4)
O2ⁱⁱ—Cs1A—O3^v	63.40 (4)	O2^v—Cs1B—As1ⁱⁱⁱ	119.1 (6)
O2^v—Cs1A—O3^v	45.15 (4)	O4^vi—Cs1B—As1ⁱⁱⁱ	94.1 (8)
O2ⁱ—Cs1A—O3^v	127.26 (4)	O4^vii—Cs1B—As1ⁱⁱⁱ	48.3 (3)
O3ⁱⁱⁱ—Cs1A—O3^v	69.12 (4)	As1^iv—Cs1B—As1ⁱⁱⁱ	103.2 (6)
O3ⁱⁱ—Cs1A—O3^v	99.81 (6)	As1ⁱ—Cs1B—As1ⁱⁱⁱ	58.3 (3)
O3^iv—Cs1A—O3^v	69.12 (4)	Cs1Bⁱ—Cs1B—As1	133.8 (6)
Cs1Bⁱ—Cs1A—O3ⁱ	64.82 (3)	Cs1Bⁱⁱ—Cs1B—As1	83.1 (7)
Cs1Bⁱⁱ—Cs1A—O3ⁱ	130.09 (5)	O2^iv—Cs1B—As1	50.8 (3)
O2—Cs1A—O3ⁱ	113.36 (4)	O2ⁱ—Cs1B—As1	97.9 (8)
O2ⁱⁱⁱ—Cs1A—O3ⁱ	63.40 (4)	O3ⁱⁱⁱ—Cs1B—As1	132.1 (10)
O2^iv—Cs1A—O3ⁱ	111.42 (4)	O3—Cs1B—As1	24.39 (9)
O2ⁱⁱ—Cs1A—O3ⁱ	77.64 (4)	O3^iv—Cs1B—As1	79.2 (3)
O2^v—Cs1A—O3ⁱ	127.26 (4)	O3ⁱ—Cs1B—As1	95.2 (4)
O2ⁱ—Cs1A—O3ⁱ	45.15 (4)	O2—Cs1B—As1	23.78 (13)
O3ⁱⁱⁱ—Cs1A—O3ⁱ	99.81 (6)	O2ⁱⁱⁱ—Cs1B—As1	152.4 (10)
O3ⁱⁱ—Cs1A—O3ⁱ	69.12 (5)	O3ⁱⁱ—Cs1B—As1	77.69 (14)
O3^iv—Cs1A—O3ⁱ	154.75 (5)	O3^v—Cs1B—As1	131.7 (5)
O3^v—Cs1A—O3ⁱ	129.64 (6)	O2ⁱⁱ—Cs1B—As1	119.1 (6)
Cs1Bⁱ—Cs1A—O3	130.09 (3)	O2^v—Cs1B—As1	96.6 (4)
Cs1Bⁱⁱ—Cs1A—O3	77.37 (17)	O4^vi—Cs1B—As1	48.3 (3)
O2—Cs1A—O3	45.15 (4)	O4^vii—Cs1B—As1	94.1 (8)
O2ⁱⁱⁱ—Cs1A—O3	127.26 (4)	As1^iv—Cs1B—As1	58.3 (3)
O2^iv—Cs1A—O3	63.40 (4)	As1ⁱ—Cs1B—As1	103.2 (6)
O2ⁱⁱ—Cs1A—O3	113.36 (4)	As1ⁱⁱⁱ—Cs1B—As1	141.4 (11)
O2^v—Cs1A—O3	111.42 (4)	O2^viii—Ga1—O2ⁱⁱ	91.15 (6)
O2ⁱ—Cs1A—O3	77.63 (4)	O2^viii—Ga1—O2^ix	91.15 (6)
O3ⁱⁱⁱ—Cs1A—O3	129.64 (6)	O2ⁱⁱ—Ga1—O2^ix	91.15 (6)
O3ⁱⁱ—Cs1A—O3	69.12 (5)	O2^viii—Ga1—O4^x	90.84 (6)
O3^iv—Cs1A—O3	99.81 (6)	O2ⁱⁱ—Ga1—O4^x	178.00 (6)
O3^v—Cs1A—O3	154.75 (6)	O2^ix—Ga1—O4^x	88.66 (6)
O3ⁱ—Cs1A—O3	69.12 (5)	O2^viii—Ga1—O4ⁱ	88.66 (6)
Cs1Bⁱ—Cs1A—As1ⁱⁱⁱ	60.306 (12)	O2ⁱⁱ—Ga1—O4ⁱ	90.84 (6)
Cs1Bⁱⁱ—Cs1A—As1ⁱⁱⁱ	151.64 (4)	O2^ix—Ga1—O4ⁱ	178.00 (6)
O2—Cs1A—As1ⁱⁱⁱ	146.15 (2)	O4^x—Ga1—O4ⁱ	89.35 (6)
O2ⁱⁱⁱ—Cs1A—As1ⁱⁱⁱ	22.98 (2)	O2^viii—Ga1—O4^xi	178.00 (6)
O2^iv—Cs1A—As1ⁱⁱⁱ	93.23 (2)	O2ⁱⁱ—Ga1—O4^xi	88.66 (6)
O2ⁱⁱ—Cs1A—As1ⁱⁱⁱ	98.62 (2)	O2^ix—Ga1—O4^xi	90.84 (6)
O2^v—Cs1A—As1ⁱⁱⁱ	122.59 (2)	O4^x—Ga1—O4^xi	89.35 (6)
O2ⁱ—Cs1A—As1ⁱⁱⁱ	49.10 (2)	O4ⁱ—Ga1—O4^xi	89.35 (7)
O3ⁱⁱⁱ—Cs1A—As1ⁱⁱⁱ	23.83 (3)	O2^viii—Ga1—Cs1B^x	34.15 (10)
O3ⁱⁱ—Cs1A—As1ⁱⁱⁱ	134.28 (3)	O2ⁱⁱ—Ga1—Cs1B^x	99.2 (3)
O3^iv—Cs1A—As1ⁱⁱⁱ	92.90 (3)	O2^ix—Ga1—Cs1B^x	123.8 (2)
O3^v—Cs1A—As1ⁱⁱⁱ	78.30 (3)	O4^x—Ga1—Cs1B^x	82.5 (2)
O3ⁱ—Cs1A—As1ⁱⁱⁱ	77.37 (3)	O4ⁱ—Ga1—Cs1B^x	55.68 (16)
O3—Cs1A—As1ⁱⁱⁱ	125.98 (3)	O4^xi—Ga1—Cs1B^x	143.97 (12)
Cs1Bⁱ—Cs1A—As1^v	67.383 (11)	O2^viii—Ga1—Cs1Bⁱ	123.79 (17)
Cs1Bⁱⁱ—Cs1A—As1^v	60.3 (2)	O2ⁱⁱ—Ga1—Cs1Bⁱ	34.15 (9)
O2—Cs1A—As1^v	98.62 (2)	O2^ix—Ga1—Cs1Bⁱ	99.2 (2)
O2ⁱⁱⁱ—Cs1A—As1^v	93.23 (2)	O4^x—Ga1—Cs1Bⁱ	143.97 (10)
O2^iv—Cs1A—As1^v	122.59 (2)	O4ⁱ—Ga1—Cs1Bⁱ	82.5 (2)
O2ⁱⁱ—Cs1A—As1^v	49.10 (2)	O4^xi—Ga1—Cs1Bⁱ	55.68 (16)
O2^v—Cs1A—As1^v	22.98 (2)	Cs1B^x—Ga1—Cs1Bⁱ	119.57 (2)
O2ⁱ—Cs1A—As1^v	146.15 (2)	O2^viii—Ga1—Cs1B^xi	99.2 (3)
O3ⁱⁱⁱ—Cs1A—As1^v	92.90 (3)	O2ⁱⁱ—Ga1—Cs1B^xi	123.79 (19)
O3ⁱⁱ—Cs1A—As1^v	77.37 (3)	O2^ix—Ga1—Cs1B^xi	34.15 (12)
O3^iv—Cs1A—As1^v	78.29 (3)	O4^x—Ga1—Cs1B^xi	55.68 (19)
O3^v—Cs1A—As1^v	23.82 (3)	O4ⁱ—Ga1—Cs1B^xi	143.97 (13)
O3ⁱ—Cs1A—As1^v	125.98 (3)	O4^xi—Ga1—Cs1B^xi	82.5 (3)
O3—Cs1A—As1^v	134.28 (3)	Cs1B^x—Ga1—Cs1B^xi	119.575 (14)
As1ⁱⁱⁱ—Cs1A—As1^v	99.647 (7)	Cs1Bⁱ—Ga1—Cs1B^xi	119.575 (5)
Cs1Bⁱ—Cs1A—As1^iv	151.635 (12)	O2^viii—Ga1—Cs1A^x	33.70 (4)
Cs1Bⁱⁱ—Cs1A—As1^iv	67.4 (2)	O2ⁱⁱ—Ga1—Cs1A^x	100.57 (4)
O2—Cs1A—As1^iv	49.10 (2)	O2^ix—Ga1—Cs1A^x	122.84 (4)
O2ⁱⁱⁱ—Cs1A—As1^iv	122.59 (2)	O4^x—Ga1—Cs1A^x	81.19 (4)
O2^iv—Cs1A—As1^iv	22.98 (2)	O4ⁱ—Ga1—Cs1A^x	56.58 (4)
O2ⁱⁱ—Cs1A—As1^iv	146.15 (2)	O4^xi—Ga1—Cs1A^x	144.45 (5)
O2^v—Cs1A—As1^iv	93.23 (2)	Cs1B^x—Ga1—Cs1A^x	1.6 (3)
O2ⁱ—Cs1A—As1^iv	98.62 (2)	Cs1Bⁱ—Ga1—Cs1A^x	121.1 (3)
O3ⁱⁱⁱ—Cs1A—As1^iv	78.30 (3)	Cs1B^xi—Ga1—Cs1A^x	118.1 (3)
O3ⁱⁱ—Cs1A—As1^iv	125.98 (3)	O2^viii—Ga1—Cs1A	122.84 (4)
O3^iv—Cs1A—As1^iv	23.83 (3)	O2ⁱⁱ—Ga1—Cs1A	33.70 (4)
O3^v—Cs1A—As1^iv	92.90 (3)	O2^ix—Ga1—Cs1A	100.57 (4)
O3ⁱ—Cs1A—As1^iv	134.28 (3)	O4^x—Ga1—Cs1A	144.45 (5)
O3—Cs1A—As1^iv	77.37 (3)	O4ⁱ—Ga1—Cs1A	81.19 (4)
As1ⁱⁱⁱ—Cs1A—As1^iv	99.647 (7)	O4^xi—Ga1—Cs1A	56.58 (4)
As1^v—Cs1A—As1^iv	99.647 (8)	Cs1B^x—Ga1—Cs1A	118.1 (3)
Cs1Bⁱ—Cs1A—As1ⁱⁱ	60.306 (11)	Cs1Bⁱ—Ga1—Cs1A	1.6 (3)
Cs1Bⁱⁱ—Cs1A—As1ⁱⁱ	67.4 (2)	Cs1B^xi—Ga1—Cs1A	121.1 (3)
O2—Cs1A—As1ⁱⁱ	93.23 (2)	Cs1A^x—Ga1—Cs1A	119.612 (1)
O2ⁱⁱⁱ—Cs1A—As1ⁱⁱ	98.62 (2)	O2^viii—Ga1—Cs1A^ix	100.57 (4)
O2^iv—Cs1A—As1ⁱⁱ	146.15 (2)	O2ⁱⁱ—Ga1—Cs1A^ix	122.84 (4)
O2ⁱⁱ—Cs1A—As1ⁱⁱ	22.98 (2)	O2^ix—Ga1—Cs1A^ix	33.70 (4)
O2^v—Cs1A—As1ⁱⁱ	49.10 (2)	O4^x—Ga1—Cs1A^ix	56.58 (4)
O2ⁱ—Cs1A—As1ⁱⁱ	122.59 (2)	O4ⁱ—Ga1—Cs1A^ix	144.45 (5)
O3ⁱⁱⁱ—Cs1A—As1ⁱⁱ	134.28 (3)	O4^xi—Ga1—Cs1A^ix	81.19 (4)
O3ⁱⁱ—Cs1A—As1ⁱⁱ	23.83 (3)	Cs1B^x—Ga1—Cs1A^ix	121.1 (3)
O3^iv—Cs1A—As1ⁱⁱ	125.98 (3)	Cs1Bⁱ—Ga1—Cs1A^ix	118.1 (3)
O3^v—Cs1A—As1ⁱⁱ	77.37 (3)	Cs1B^xi—Ga1—Cs1A^ix	1.6 (3)
O3ⁱ—Cs1A—As1ⁱⁱ	78.30 (3)	Cs1A^x—Ga1—Cs1A^ix	119.612 (1)
O3—Cs1A—As1ⁱⁱ	92.90 (3)	Cs1A—Ga1—Cs1A^ix	119.612 (1)
As1ⁱⁱⁱ—Cs1A—As1ⁱⁱ	120.612 (7)	O1^xii—As2—O1^xiii	92.46 (6)
As1^v—Cs1A—As1ⁱⁱ	56.729 (13)	O1^xii—As2—O1^xiv	92.45 (6)
As1^iv—Cs1A—As1ⁱⁱ	134.766 (6)	O1^xiii—As2—O1^xiv	92.45 (6)
Cs1Bⁱ—Cs1A—As1ⁱ	67.383 (6)	O1^xii—As2—O1ⁱ	87.55 (6)
Cs1Bⁱⁱ—Cs1A—As1ⁱ	151.64 (4)	O1^xiii—As2—O1ⁱ	180.00 (12)
O2—Cs1A—As1ⁱ	122.59 (2)	O1^xiv—As2—O1ⁱ	87.55 (6)
O2ⁱⁱⁱ—Cs1A—As1ⁱ	49.10 (2)	O1^xii—As2—O1^xi	180.0
O2^iv—Cs1A—As1ⁱ	98.62 (2)	O1^xiii—As2—O1^xi	87.55 (6)
O2ⁱⁱ—Cs1A—As1ⁱ	93.23 (2)	O1^xiv—As2—O1^xi	87.55 (6)
O2^v—Cs1A—As1ⁱ	146.15 (2)	O1ⁱ—As2—O1^xi	92.45 (6)
O2ⁱ—Cs1A—As1ⁱ	22.98 (2)	O1^xii—As2—O1^x	87.55 (6)
O3ⁱⁱⁱ—Cs1A—As1ⁱ	77.37 (3)	O1^xiii—As2—O1^x	87.55 (6)
O3ⁱⁱ—Cs1A—As1ⁱ	92.90 (3)	O1^xiv—As2—O1^x	180.00 (8)
O3^iv—Cs1A—As1ⁱ	134.29 (3)	O1ⁱ—As2—O1^x	92.45 (6)
O3^v—Cs1A—As1ⁱ	125.98 (3)	O1^xi—As2—O1^x	92.45 (6)
O3ⁱ—Cs1A—As1ⁱ	23.82 (3)	O2—As1—O4ⁱⁱⁱ	117.09 (7)
O3—Cs1A—As1ⁱ	78.30 (3)	O2—As1—O1^xv	115.06 (7)
As1ⁱⁱⁱ—Cs1A—As1ⁱ	56.729 (13)	O4ⁱⁱⁱ—As1—O1^xv	100.76 (7)
As1^v—Cs1A—As1ⁱ	134.766 (7)	O2—As1—O3	104.49 (8)
As1^iv—Cs1A—As1ⁱ	120.612 (7)	O4ⁱⁱⁱ—As1—O3	110.80 (8)
As1ⁱⁱ—Cs1A—As1ⁱ	99.647 (9)	O1^xv—As1—O3	108.60 (8)
Cs1Bⁱ—Cs1A—As1	151.634 (13)	O2—As1—Cs1Bⁱⁱ	51.6 (5)
Cs1Bⁱⁱ—Cs1A—As1	60.3 (2)	O4ⁱⁱⁱ—As1—Cs1Bⁱⁱ	113.4 (3)
O2—Cs1A—As1	22.98 (2)	O1^xv—As1—Cs1Bⁱⁱ	145.8 (3)
O2ⁱⁱⁱ—Cs1A—As1	146.15 (2)	O3—As1—Cs1Bⁱⁱ	57.4 (4)
O2^iv—Cs1A—As1	49.10 (2)	O2—As1—Cs1B	56.7 (4)
O2ⁱⁱ—Cs1A—As1	122.58 (2)	O4ⁱⁱⁱ—As1—Cs1B	108.4 (6)
O2^v—Cs1A—As1	98.62 (2)	O1^xv—As1—Cs1B	150.0 (5)
O2ⁱ—Cs1A—As1	93.23 (2)	O3—As1—Cs1B	54.65 (13)
O3ⁱⁱⁱ—Cs1A—As1	125.98 (3)	Cs1Bⁱⁱ—As1—Cs1B	6.2 (11)
O3ⁱⁱ—Cs1A—As1	78.29 (3)	O2—As1—Cs1A	54.52 (5)
O3^iv—Cs1A—As1	77.37 (3)	O4ⁱⁱⁱ—As1—Cs1A	111.50 (5)
O3^v—Cs1A—As1	134.29 (3)	O1^xv—As1—Cs1A	147.27 (5)
O3ⁱ—Cs1A—As1	92.89 (3)	O3—As1—Cs1A	55.24 (6)
O3—Cs1A—As1	23.82 (3)	Cs1Bⁱⁱ—As1—Cs1A	3.1 (5)
As1ⁱⁱⁱ—Cs1A—As1	134.766 (6)	Cs1B—As1—Cs1A	3.3 (6)
As1^v—Cs1A—As1	120.613 (7)	O2—As1—Cs1Bⁱ	55.25 (13)
As1^iv—Cs1A—As1	56.731 (13)	O4ⁱⁱⁱ—As1—Cs1Bⁱ	112.60 (18)
As1ⁱⁱ—Cs1A—As1	99.647 (9)	O1^xv—As1—Cs1Bⁱ	146.0 (2)
As1ⁱ—Cs1A—As1	99.646 (9)	O3—As1—Cs1Bⁱ	53.9 (2)
Cs1Bⁱ—Cs1B—Cs1Bⁱⁱ	60.00 (6)	Cs1Bⁱⁱ—As1—Cs1Bⁱ	3.7 (6)
Cs1Bⁱ—Cs1B—O2^iv	162.9 (4)	Cs1B—As1—Cs1Bⁱ	4.2 (7)
Cs1Bⁱⁱ—Cs1B—O2^iv	109.7 (7)	Cs1A—As1—Cs1Bⁱ	1.6 (3)
Cs1Bⁱ—Cs1B—O2ⁱ	109.7 (5)	O2—As1—Cs1B^xvi	93.88 (14)
Cs1Bⁱⁱ—Cs1B—O2ⁱ	162.9 (3)	O4ⁱⁱⁱ—As1—Cs1B^xvi	42.74 (6)
O2^iv—Cs1B—O2ⁱ	83.4 (10)	O1^xv—As1—Cs1B^xvi	79.72 (19)
Cs1Bⁱ—Cs1B—O3ⁱⁱⁱ	93.3 (6)	O3—As1—Cs1B^xvi	153.38 (6)
Cs1Bⁱⁱ—Cs1B—O3ⁱⁱⁱ	124.8 (5)	Cs1Bⁱⁱ—As1—Cs1B^xvi	127.8 (3)
O2^iv—Cs1B—O3ⁱⁱⁱ	81.8 (7)	Cs1B—As1—Cs1B^xvi	127.1 (4)
O2ⁱ—Cs1B—O3ⁱⁱⁱ	66.5 (5)	Cs1A—As1—Cs1B^xvi	128.4 (2)
Cs1Bⁱ—Cs1B—O3	124.8 (6)	Cs1Bⁱ—As1—Cs1B^xvi	129.96 (7)
Cs1Bⁱⁱ—Cs1B—O3	93.3 (7)	O2—As1—Cs1A^xvii	94.63 (5)
O2^iv—Cs1B—O3	66.5 (5)	O4ⁱⁱⁱ—As1—Cs1A^xvii	42.93 (5)
O2ⁱ—Cs1B—O3	81.8 (7)	O1^xv—As1—Cs1A^xvii	78.68 (5)
O3ⁱⁱⁱ—Cs1B—O3	137.4 (14)	O3—As1—Cs1A^xvii	153.41 (6)
Cs1Bⁱ—Cs1B—O3^iv	116.2 (7)	Cs1Bⁱⁱ—As1—Cs1A^xvii	128.92 (12)
Cs1Bⁱⁱ—Cs1B—O3^iv	79.3 (8)	Cs1B—As1—Cs1A^xvii	128.2 (2)
O2^iv—Cs1B—O3^iv	46.8 (3)	Cs1A—As1—Cs1A^xvii	129.479 (13)
O2ⁱ—Cs1B—O3^iv	117.7 (11)	Cs1Bⁱ—As1—Cs1A^xvii	131.1 (3)
O3ⁱⁱⁱ—Cs1B—O3^iv	70.8 (3)	Cs1B^xvi—As1—Cs1A^xvii	1.1 (2)
O3—Cs1B—O3^iv	102.8 (5)	O2—As1—Cs1B^xviii	93.5 (2)
Cs1Bⁱ—Cs1B—O3ⁱ	79.3 (6)	O4ⁱⁱⁱ—As1—Cs1B^xviii	45.4 (4)
Cs1Bⁱⁱ—Cs1B—O3ⁱ	116.2 (5)	O1^xv—As1—Cs1B^xviii	77.2 (3)
O2^iv—Cs1B—O3ⁱ	117.7 (11)	O3—As1—Cs1B^xviii	155.7 (4)
O2ⁱ—Cs1B—O3ⁱ	46.8 (3)	Cs1Bⁱⁱ—As1—Cs1B^xviii	129.53 (5)
O3ⁱⁱⁱ—Cs1B—O3ⁱ	102.8 (5)	Cs1B—As1—Cs1B^xviii	129.12 (6)
O3—Cs1B—O3ⁱ	70.8 (3)	Cs1A—As1—Cs1B^xviii	130.25 (12)
O3^iv—Cs1B—O3ⁱ	163.0 (14)	Cs1Bⁱ—As1—Cs1B^xviii	131.8 (4)
Cs1Bⁱ—Cs1B—O2	121.6 (7)	Cs1B^xvi—As1—Cs1B^xviii	3.0 (5)
Cs1Bⁱⁱ—Cs1B—O2	63.4 (9)	Cs1A^xvii—As1—Cs1B^xviii	2.5 (4)
O2^iv—Cs1B—O2	54.7 (3)	O2—As1—Cs1B^xvii	96.5 (3)
O2ⁱ—Cs1B—O2	120.8 (10)	O4ⁱⁱⁱ—As1—Cs1B^xvii	40.7 (4)
O3ⁱⁱⁱ—Cs1B—O2	131.5 (6)	O1^xv—As1—Cs1B^xvii	79.23 (14)
O3—Cs1B—O2	45.98 (12)	O3—As1—Cs1B^xvii	151.1 (4)
O3^iv—Cs1B—O2	64.09 (9)	Cs1Bⁱⁱ—As1—Cs1B^xvii	129.27 (4)
O3ⁱ—Cs1B—O2	115.1 (2)	Cs1B—As1—Cs1B^xvii	128.2 (3)
Cs1Bⁱ—Cs1B—O2ⁱⁱⁱ	63.4 (7)	Cs1A—As1—Cs1B^xvii	129.66 (3)
Cs1Bⁱⁱ—Cs1B—O2ⁱⁱⁱ	121.6 (5)	Cs1Bⁱ—As1—Cs1B^xvii	131.2 (3)
O2^iv—Cs1B—O2ⁱⁱⁱ	120.8 (10)	Cs1B^xvi—As1—Cs1B^xvii	2.7 (4)
O2ⁱ—Cs1B—O2ⁱⁱⁱ	54.7 (3)	Cs1A^xvii—As1—Cs1B^xvii	2.3 (4)
O3ⁱⁱⁱ—Cs1B—O2ⁱⁱⁱ	45.98 (12)	Cs1B^xviii—As1—Cs1B^xvii	4.7 (8)
O3—Cs1B—O2ⁱⁱⁱ	131.5 (6)	As1^xix—O1—As2^xx	131.05 (8)
O3^iv—Cs1B—O2ⁱⁱⁱ	115.1 (2)	As1^xix—O1—Cs1B^vii	80.6 (3)
O3ⁱ—Cs1B—O2ⁱⁱⁱ	64.09 (9)	As2^xx—O1—Cs1B^vii	130.0 (2)
O2—Cs1B—O2ⁱⁱⁱ	174.9 (14)	As1—O2—Ga1^xvii	124.47 (8)
Cs1Bⁱ—Cs1B—O3ⁱⁱ	57.6 (4)	As1—O2—Cs1Bⁱⁱ	105.0 (5)
Cs1Bⁱⁱ—Cs1B—O3ⁱⁱ	49.5 (3)	Ga1^xvii—O2—Cs1Bⁱⁱ	126.2 (4)
O2^iv—Cs1B—O3ⁱⁱ	128.02 (8)	As1—O2—Cs1B	99.5 (5)
O2ⁱ—Cs1B—O3ⁱⁱ	113.88 (5)	Ga1^xvii—O2—Cs1B	129.4 (2)
O3ⁱⁱⁱ—Cs1B—O3ⁱⁱ	150.1 (9)	Cs1Bⁱⁱ—O2—Cs1B	6.9 (12)
O3—Cs1B—O3ⁱⁱ	68.2 (2)	As1—O2—Cs1A	102.50 (6)
O3^iv—Cs1B—O3ⁱⁱ	125.6 (7)	Ga1^xvii—O2—Cs1A	128.04 (6)
O3ⁱ—Cs1B—O3ⁱⁱ	67.7 (3)	Cs1Bⁱⁱ—O2—Cs1A	2.8 (5)
O2—Cs1B—O3ⁱⁱ	75.7 (4)	Cs1B—O2—Cs1A	4.2 (7)
O2ⁱⁱⁱ—Cs1B—O3ⁱⁱ	108.0 (6)	As1—O2—Cs1Bⁱ	103.06 (11)
Cs1Bⁱ—Cs1B—O3^v	49.5 (4)	Ga1^xvii—O2—Cs1Bⁱ	128.20 (6)
Cs1Bⁱⁱ—Cs1B—O3^v	57.6 (3)	Cs1Bⁱⁱ—O2—Cs1Bⁱ	2.0 (4)
O2^iv—Cs1B—O3^v	113.88 (5)	Cs1B—O2—Cs1Bⁱ	5.8 (10)
O2ⁱ—Cs1B—O3^v	128.02 (8)	Cs1A—O2—Cs1Bⁱ	1.8 (3)
O3ⁱⁱⁱ—Cs1B—O3^v	68.2 (2)	As1—O3—Cs1B	100.96 (8)
O3—Cs1B—O3^v	150.1 (8)	As1—O3—Cs1Bⁱⁱ	97.8 (5)
O3^iv—Cs1B—O3^v	67.7 (3)	Cs1B—O3—Cs1Bⁱⁱ	7.3 (13)
O3ⁱ—Cs1B—O3^v	125.6 (7)	As1—O3—Cs1A	100.94 (7)
O2—Cs1B—O3^v	107.9 (6)	Cs1B—O3—Cs1A	3.9 (7)
O2ⁱⁱⁱ—Cs1B—O3^v	75.7 (4)	Cs1Bⁱⁱ—O3—Cs1A	4.1 (7)
O3ⁱⁱ—Cs1B—O3^v	93.7 (10)	As1—O3—Cs1Bⁱ	103.8 (5)
Cs1Bⁱ—Cs1B—O2ⁱⁱ	15.07 (4)	Cs1B—O3—Cs1Bⁱ	5.7 (10)
Cs1Bⁱⁱ—Cs1B—O2ⁱⁱ	52.57 (10)	Cs1Bⁱⁱ—O3—Cs1Bⁱ	6.2 (10)
O2^iv—Cs1B—O2ⁱⁱ	162.2 (7)	Cs1A—O3—Cs1Bⁱ	3.1 (5)
O2ⁱ—Cs1B—O2ⁱⁱ	113.8 (2)	As1ⁱⁱⁱ—O4—Ga1^xx	126.05 (8)
O3ⁱⁱⁱ—Cs1B—O2ⁱⁱ	108.3 (6)	As1ⁱⁱⁱ—O4—Cs1B^xxi	120.63 (19)
O3—Cs1B—O2ⁱⁱ	110.2 (6)	Ga1^xx—O4—Cs1B^xxi	100.03 (7)
O3^iv—Cs1B—O2ⁱⁱ	121.6 (10)	As1ⁱⁱⁱ—O4—Cs1A^xix	121.31 (6)
O3ⁱ—Cs1B—O2ⁱⁱ	75.2 (4)	Ga1^xx—O4—Cs1A^xix	100.29 (5)
O2—Cs1B—O2ⁱⁱ	109.7 (9)	Cs1B^xxi—O4—Cs1A^xix	1.5 (3)
O2ⁱⁱⁱ—Cs1B—O2ⁱⁱ	75.1 (5)	As1ⁱⁱⁱ—O4—Cs1B^xix	124.5 (6)
O3ⁱⁱ—Cs1B—O2ⁱⁱ	42.6 (4)	Ga1^xx—O4—Cs1B^xix	98.2 (4)
O3^v—Cs1B—O2ⁱⁱ	59.6 (6)	Cs1B^xxi—O4—Cs1B^xix	4.5 (8)
Cs1Bⁱ—Cs1B—O2^v	52.6 (3)	Cs1A^xix—O4—Cs1B^xix	3.3 (5)
Cs1Bⁱⁱ—Cs1B—O2^v	15.07 (11)	As1ⁱⁱⁱ—O4—Cs1B^xxii	118.8 (4)
O2^iv—Cs1B—O2^v	113.8 (2)	Ga1^xx—O4—Cs1B^xxii	102.6 (4)
O2ⁱ—Cs1B—O2^v	162.2 (7)	Cs1B^xxi—O4—Cs1B^xxii	2.6 (4)
O3ⁱⁱⁱ—Cs1B—O2^v	110.2 (6)	Cs1A^xix—O4—Cs1B^xxii	2.6 (4)
O3—Cs1B—O2^v	108.3 (6)	Cs1B^xix—O4—Cs1B^xxii	5.7 (10)
O3^iv—Cs1B—O2^v	75.2 (4)	As1ⁱⁱⁱ—O4—Cs1B	52.6 (4)
O3ⁱ—Cs1B—O2^v	121.6 (10)	Ga1^xx—O4—Cs1B	73.8 (4)
O2—Cs1B—O2^v	75.1 (5)	Cs1B^xxi—O4—Cs1B	134.69 (14)
O2ⁱⁱⁱ—Cs1B—O2^v	109.7 (9)	Cs1A^xix—O4—Cs1B	136.21 (14)
O3ⁱⁱ—Cs1B—O2^v	59.6 (6)	Cs1B^xix—O4—Cs1B	138.2 (4)
O3^v—Cs1B—O2^v	42.6 (4)	Cs1B^xxii—O4—Cs1B	135.56 (6)
O2ⁱⁱ—Cs1B—O2^v	49.4 (6)	As1ⁱⁱⁱ—O4—Cs1Bⁱ	48.6 (3)
Cs1Bⁱ—Cs1B—O4^vi	153.66 (8)	Ga1^xx—O4—Cs1Bⁱ	78.2 (4)
Cs1Bⁱⁱ—Cs1B—O4^vi	131.4 (4)	Cs1B^xxi—O4—Cs1Bⁱ	132.1 (6)
O2^iv—Cs1B—O4^vi	43.4 (5)	Cs1A^xix—O4—Cs1Bⁱ	133.6 (4)
O2ⁱ—Cs1B—O4^vi	52.0 (6)	Cs1B^xix—O4—Cs1Bⁱ	135.86 (5)
O3ⁱⁱⁱ—Cs1B—O4^vi	94.6 (9)	Cs1B^xxii—O4—Cs1Bⁱ	132.7 (5)
O3—Cs1B—O4^vi	42.8 (4)	Cs1B—O4—Cs1Bⁱ	5.1 (9)
O3^iv—Cs1B—O4^vi	90.2 (7)	As1ⁱⁱⁱ—O4—Cs1A	50.49 (4)
O3ⁱ—Cs1B—O4^vi	74.4 (6)	Ga1^xx—O4—Cs1A	76.01 (4)
O2—Cs1B—O4^vi	69.3 (5)	Cs1B^xxi—O4—Cs1A	133.9 (3)
O2ⁱⁱⁱ—Cs1B—O4^vi	105.9 (9)	Cs1A^xix—O4—Cs1A	135.46 (4)
O3ⁱⁱ—Cs1B—O4^vi	108.8 (2)	Cs1B^xix—O4—Cs1A	137.6 (3)
O3^v—Cs1B—O4^vi	155.2 (6)	Cs1B^xxii—O4—Cs1A	134.68 (14)
O2ⁱⁱ—Cs1B—O4^vi	145.19 (3)	Cs1B—O4—Cs1A	2.3 (4)
O2^v—Cs1B—O4^vi	144.37 (3)	Cs1Bⁱ—O4—Cs1A	2.8 (5)
Cs1Bⁱ—Cs1B—O4^vii	131.4 (2)

Symmetry codes: (i) −y, x−y, z; (ii) −x+y, −x, z; (iii) −x, −x+y, −z+3/2; (iv) y, x, −z+3/2; (v) x−y, −y, −z+3/2; (vi) y, x−1, −z+3/2; (vii) −y, x−y−1, z; (viii) −y, x−y+1, z; (ix) x+1, y+1, z; (x) x, y+1, z; (xi) −x+y+1, −x+1, z; (xii) x−y−1/3, x+1/3, −z+4/3; (xiii) y+2/3, −x+y+4/3, −z+4/3; (xiv) −x+2/3, −y+1/3, −z+4/3; (xv) x−1, y, z; (xvi) −y−1, x−y−1, z; (xvii) x−1, y−1, z; (xviii) −x+y−1, −x−1, z; (xix) x+1, y, z; (xx) x, y−1, z; (xxi) −x+y+1, −x, z; (xxii) −y+1, x−y, z.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O3—H···O4^vi	0.86 (2)	1.93 (2)	2.727 (2)	154 (3)

Symmetry code: (vi) y, x−1, −z+3/2.

Thallium digallium arsenic(V) hexakis[hydrogen arsenate(V)] (TlGa2AsHAsO46) top

Crystal data top

TlGa₂As(HAsO₄)₆	D_x = 3.965 Mg m⁻³
M_r = 1258.30	Mo Kα radiation, λ = 0.71073 Å
Trigonal, R3c:H	Cell parameters from 2570 reflections
a = 8.484 (1) Å	θ = 2.4–32.6°
c = 50.724 (11) Å	µ = 21.18 mm⁻¹
V = 3161.9 (10) Å³	T = 293 K
Z = 6	Large pseudo-octahedra, colourless
F(000) = 3432	0.08 × 0.07 × 0.05 mm

Data collection top

Nonius KappaCCD single-crystal four-circle diffractometer	1129 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.024
φ and ω scans	θ_max = 32.6°, θ_min = 2.4°
Absorption correction: multi-scan HKL SCALEPACK (Otwinowski et al., 2003)	h = −12→12
T_min = 0.200, T_max = 0.347	k = −10→10
4682 measured reflections	l = −76→76
1285 independent reflections

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: difference Fourier map
R[F² > 2σ(F²)] = 0.018	All H-atom parameters refined
wR(F²) = 0.041	w = 1/[σ²(F_o²) + (0.0174P)² + 10.0458P] where P = (F_o² + 2F_c²)/3
S = 1.10	(Δ/σ)_max = 0.005
1285 reflections	Δρ_max = 0.74 e Å⁻³
71 parameters	Δρ_min = −0.73 e Å⁻³
2 restraints	Extinction correction: SHELXL-2016/6 (Sheldrick 2015), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.000237 (18)

Special details top

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Tl1A	0.000000	0.000000	0.750000	0.074 (4)	0.329 (3)
Tl1B	0.000000	−0.0480 (7)	0.750000	0.0496 (15)	0.1294 (11)
Tl1C	0.000000	−0.0903 (10)	0.750000	0.0387 (10)	0.0941 (11)
Ga1	0.333333	0.666667	0.75604 (2)	0.00849 (8)
As2	0.333333	0.666667	0.666667	0.00754 (9)
As1	−0.44448 (3)	−0.40820 (3)	0.71139 (2)	0.00861 (6)
O1	0.40173 (19)	−0.46663 (18)	0.68629 (3)	0.0112 (3)
O2	−0.45247 (19)	−0.27070 (18)	0.73408 (3)	0.0116 (3)
O3	−0.2297 (2)	−0.2872 (2)	0.69852 (4)	0.0209 (3)
O4	0.48864 (18)	−0.12491 (19)	0.77863 (3)	0.0117 (3)
H	−0.176 (5)	−0.351 (5)	0.7005 (8)	0.069 (14)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Tl1A	0.056 (4)	0.056 (4)	0.109 (4)	0.028 (2)	0.000	0.000
Tl1B	0.061 (2)	0.029 (3)	0.069 (2)	0.0305 (10)	0.0008 (16)	0.0004 (8)
Tl1C	0.0285 (14)	0.030 (3)	0.0566 (17)	0.0142 (7)	0.0073 (11)	0.0037 (5)
Ga1	0.00891 (11)	0.00891 (11)	0.00765 (16)	0.00446 (5)	0.000	0.000
As2	0.00849 (13)	0.00849 (13)	0.00563 (19)	0.00425 (6)	0.000	0.000
As1	0.00960 (10)	0.00911 (10)	0.00843 (9)	0.00564 (7)	0.00016 (6)	0.00061 (6)
O1	0.0147 (6)	0.0116 (6)	0.0096 (6)	0.0082 (5)	−0.0029 (5)	−0.0001 (5)
O2	0.0112 (6)	0.0109 (6)	0.0125 (6)	0.0055 (5)	0.0005 (5)	−0.0023 (5)
O3	0.0137 (7)	0.0206 (8)	0.0291 (9)	0.0092 (6)	0.0089 (6)	0.0085 (7)
O4	0.0133 (6)	0.0105 (6)	0.0136 (6)	0.0077 (5)	−0.0024 (5)	−0.0032 (5)

Geometric parameters (Å, º) top

Tl1A—Tl1Bⁱ	0.408 (7)	Tl1B—O4^vii	3.810 (6)
Tl1A—Tl1Bⁱⁱ	0.408 (6)	Tl1B—As1^iv	3.936 (3)
Tl1A—Tl1C	0.766 (9)	Tl1B—As1ⁱ	3.936 (3)
Tl1A—Tl1Cⁱ	0.766 (9)	Tl1C—Tl1Cⁱ	1.327 (15)
Tl1A—Tl1Cⁱⁱ	0.766 (9)	Tl1C—Tl1Cⁱⁱ	1.327 (15)
Tl1A—O3	3.4357 (19)	Tl1C—O2^iv	2.883 (6)
Tl1A—O3ⁱⁱⁱ	3.4358 (19)	Tl1C—O2ⁱ	2.883 (6)
Tl1A—O3ⁱ	3.4358 (19)	Tl1C—O3	3.186 (3)
Tl1A—O3^iv	3.4358 (19)	Tl1C—O3^v	3.186 (3)
Tl1A—O3^v	3.4358 (19)	Tl1C—O3^iv	3.3574 (19)
Tl1A—O3ⁱⁱ	3.4358 (19)	Tl1C—O3ⁱ	3.3574 (19)
Tl1A—O2^v	3.4419 (15)	Tl1C—O2^v	3.4432 (18)
Tl1A—O2^iv	3.4419 (15)	Tl1C—O2	3.4432 (18)
Tl1A—O2ⁱⁱ	3.4419 (15)	Tl1C—O4^vi	3.494 (8)
Tl1A—O2ⁱⁱⁱ	3.4419 (14)	Tl1C—O4^vii	3.494 (8)
Tl1A—O2ⁱ	3.4419 (14)	Tl1C—As1^iv	3.802 (3)
Tl1A—O2	3.4419 (15)	Tl1C—As1ⁱ	3.802 (3)
Tl1A—As1^v	4.1219 (5)	Tl1C—As1^v	3.8935 (19)
Tl1A—As1ⁱⁱⁱ	4.1219 (5)	Tl1C—As1	3.8936 (19)
Tl1A—As1^iv	4.1219 (5)	Tl1C—O3ⁱⁱⁱ	3.969 (7)
Tl1B—Tl1Bⁱ	0.706 (11)	Ga1—O4^viii	1.9609 (14)
Tl1B—Tl1Bⁱⁱ	0.706 (11)	Ga1—O4^ix	1.9609 (15)
Tl1B—Tl1Cⁱ	1.032 (12)	Ga1—O4ⁱ	1.9609 (14)
Tl1B—Tl1Cⁱⁱ	1.032 (11)	Ga1—O2^x	1.9648 (14)
Tl1B—O2^iv	3.134 (5)	Ga1—O2ⁱⁱ	1.9648 (15)
Tl1B—O2ⁱ	3.134 (5)	Ga1—O2^xi	1.9648 (14)
Tl1B—O3	3.283 (3)	As2—O1^xii	1.8062 (14)
Tl1B—O3^v	3.283 (3)	As2—O1^xiii	1.8062 (14)
Tl1B—O3ⁱ	3.373 (2)	As2—O1^ix	1.8062 (14)
Tl1B—O3^iv	3.373 (2)	As2—O1^xiv	1.8062 (14)
Tl1B—O2^v	3.4213 (15)	As2—O1ⁱ	1.8063 (14)
Tl1B—O2	3.4213 (15)	As2—O1^viii	1.8063 (14)
Tl1B—O3ⁱⁱⁱ	3.709 (5)	As1—O2	1.6641 (14)
Tl1B—O3ⁱⁱ	3.709 (5)	As1—O4^v	1.6672 (14)
Tl1B—O2ⁱⁱ	3.810 (6)	As1—O1^xv	1.7094 (14)
Tl1B—O2ⁱⁱⁱ	3.810 (6)	As1—O3	1.7115 (16)
Tl1B—O4^vi	3.810 (6)

Tl1Bⁱ—Tl1A—Tl1Bⁱⁱ	120.00 (2)	O2ⁱ—Tl1C—O3ⁱ	49.88 (5)
Tl1Bⁱ—Tl1A—Tl1C	120.000 (17)	O3—Tl1C—O3ⁱ	72.40 (6)
Tl1Bⁱⁱ—Tl1A—Tl1C	120.00 (7)	O3^v—Tl1C—O3ⁱ	107.87 (7)
Tl1Bⁱ—Tl1A—Tl1Cⁱ	0 (2)	O3^iv—Tl1C—O3ⁱ	178.8 (3)
Tl1Bⁱⁱ—Tl1A—Tl1Cⁱ	120.00 (2)	Tl1A—Tl1C—O2^v	83.51 (14)
Tl1C—Tl1A—Tl1Cⁱ	120.000 (19)	Tl1Bⁱ—Tl1C—O2^v	64.1 (2)
Tl1Bⁱ—Tl1A—Tl1Cⁱⁱ	120.000 (17)	Tl1Bⁱⁱ—Tl1C—O2^v	102.9 (3)
Tl1Bⁱⁱ—Tl1A—Tl1Cⁱⁱ	0.000 (19)	Tl1Cⁱ—Tl1C—O2^v	54.51 (14)
Tl1C—Tl1A—Tl1Cⁱⁱ	120.00 (5)	Tl1Cⁱⁱ—Tl1C—O2^v	112.64 (13)
Tl1Cⁱ—Tl1A—Tl1Cⁱⁱ	120.000 (17)	O2^iv—Tl1C—O2^v	132.5 (2)
Tl1Bⁱ—Tl1A—O3	129.66 (3)	O2ⁱ—Tl1C—O2^v	58.33 (6)
Tl1Bⁱⁱ—Tl1A—O3	77.72 (3)	O3—Tl1C—O2^v	136.75 (5)
Tl1C—Tl1A—O3	64.82 (3)	O3^v—Tl1C—O2^v	47.23 (4)
Tl1Cⁱ—Tl1A—O3	129.66 (3)	O3^iv—Tl1C—O2^v	115.03 (5)
Tl1Cⁱⁱ—Tl1A—O3	77.72 (3)	O3ⁱ—Tl1C—O2^v	64.82 (4)
Tl1Bⁱ—Tl1A—O3ⁱⁱⁱ	64.82 (3)	Tl1A—Tl1C—O2	83.51 (14)
Tl1Bⁱⁱ—Tl1A—O3ⁱⁱⁱ	77.72 (3)	Tl1Bⁱ—Tl1C—O2	102.9 (3)
Tl1C—Tl1A—O3ⁱⁱⁱ	129.65 (3)	Tl1Bⁱⁱ—Tl1C—O2	64.1 (2)
Tl1Cⁱ—Tl1A—O3ⁱⁱⁱ	64.82 (3)	Tl1Cⁱ—Tl1C—O2	112.64 (14)
Tl1Cⁱⁱ—Tl1A—O3ⁱⁱⁱ	77.72 (3)	Tl1Cⁱⁱ—Tl1C—O2	54.51 (15)
O3—Tl1A—O3ⁱⁱⁱ	155.44 (5)	O2^iv—Tl1C—O2	58.33 (6)
Tl1Bⁱ—Tl1A—O3ⁱ	64.82 (3)	O2ⁱ—Tl1C—O2	132.5 (2)
Tl1Bⁱⁱ—Tl1A—O3ⁱ	129.65 (3)	O3—Tl1C—O2	47.23 (4)
Tl1C—Tl1A—O3ⁱ	77.72 (3)	O3^v—Tl1C—O2	136.75 (5)
Tl1Cⁱ—Tl1A—O3ⁱ	64.82 (3)	O3^iv—Tl1C—O2	64.82 (4)
Tl1Cⁱⁱ—Tl1A—O3ⁱ	129.65 (3)	O3ⁱ—Tl1C—O2	115.03 (5)
O3—Tl1A—O3ⁱ	68.50 (4)	O2^v—Tl1C—O2	167.0 (3)
O3ⁱⁱⁱ—Tl1A—O3ⁱ	129.64 (6)	Tl1A—Tl1C—O4^vi	150.55 (7)
Tl1Bⁱ—Tl1A—O3^iv	129.65 (3)	Tl1Bⁱ—Tl1C—O4^vi	136.76 (15)
Tl1Bⁱⁱ—Tl1A—O3^iv	64.82 (3)	Tl1Bⁱⁱ—Tl1C—O4^vi	155.25 (6)
Tl1C—Tl1A—O3^iv	77.72 (3)	Tl1Cⁱ—Tl1C—O4^vi	128.52 (6)
Tl1Cⁱ—Tl1A—O3^iv	129.65 (3)	Tl1Cⁱⁱ—Tl1C—O4^vi	152.31 (4)
Tl1Cⁱⁱ—Tl1A—O3^iv	64.82 (3)	O2^iv—Tl1C—O4^vi	58.91 (14)
O3—Tl1A—O3^iv	100.69 (6)	O2ⁱ—Tl1C—O4^vi	49.76 (12)
O3ⁱⁱⁱ—Tl1A—O3^iv	68.50 (4)	O3—Tl1C—O4^vi	106.8 (2)
O3ⁱ—Tl1A—O3^iv	155.44 (5)	O3^v—Tl1C—O4^vi	47.94 (9)
Tl1Bⁱ—Tl1A—O3^v	77.72 (3)	O3^iv—Tl1C—O4^vi	81.43 (12)
Tl1Bⁱⁱ—Tl1A—O3^v	129.65 (3)	O3ⁱ—Tl1C—O4^vi	99.64 (15)
Tl1C—Tl1A—O3^v	64.82 (3)	O2^v—Tl1C—O4^vi	75.36 (9)
Tl1Cⁱ—Tl1A—O3^v	77.72 (3)	O2—Tl1C—O4^vi	116.71 (18)
Tl1Cⁱⁱ—Tl1A—O3^v	129.65 (3)	Tl1A—Tl1C—O4^vii	150.55 (7)
O3—Tl1A—O3^v	129.64 (6)	Tl1Bⁱ—Tl1C—O4^vii	155.24 (6)
O3ⁱⁱⁱ—Tl1A—O3^v	68.50 (4)	Tl1Bⁱⁱ—Tl1C—O4^vii	136.76 (16)
O3ⁱ—Tl1A—O3^v	100.69 (5)	Tl1Cⁱ—Tl1C—O4^vii	152.31 (4)
O3^iv—Tl1A—O3^v	68.50 (4)	Tl1Cⁱⁱ—Tl1C—O4^vii	128.52 (7)
Tl1Bⁱ—Tl1A—O3ⁱⁱ	77.72 (3)	O2^iv—Tl1C—O4^vii	49.76 (12)
Tl1Bⁱⁱ—Tl1A—O3ⁱⁱ	64.82 (3)	O2ⁱ—Tl1C—O4^vii	58.91 (15)
Tl1C—Tl1A—O3ⁱⁱ	129.65 (3)	O3—Tl1C—O4^vii	47.94 (9)
Tl1Cⁱ—Tl1A—O3ⁱⁱ	77.72 (3)	O3^v—Tl1C—O4^vii	106.8 (2)
Tl1Cⁱⁱ—Tl1A—O3ⁱⁱ	64.82 (3)	O3^iv—Tl1C—O4^vii	99.64 (15)
O3—Tl1A—O3ⁱⁱ	68.50 (4)	O3ⁱ—Tl1C—O4^vii	81.43 (12)
O3ⁱⁱⁱ—Tl1A—O3ⁱⁱ	100.69 (5)	O2^v—Tl1C—O4^vii	116.71 (18)
O3ⁱ—Tl1A—O3ⁱⁱ	68.50 (4)	O2—Tl1C—O4^vii	75.36 (9)
O3^iv—Tl1A—O3ⁱⁱ	129.64 (6)	O4^vi—Tl1C—O4^vii	58.90 (15)
O3^v—Tl1A—O3ⁱⁱ	155.44 (6)	Tl1A—Tl1C—As1^iv	109.57 (12)
Tl1Bⁱ—Tl1A—O2^v	38.59 (2)	Tl1Bⁱ—Tl1C—As1^iv	125.8 (2)
Tl1Bⁱⁱ—Tl1A—O2^v	153.03 (3)	Tl1Bⁱⁱ—Tl1C—As1^iv	92.58 (19)
Tl1C—Tl1A—O2^v	83.71 (3)	Tl1Cⁱ—Tl1C—As1^iv	133.20 (11)
Tl1Cⁱ—Tl1A—O2^v	38.59 (2)	Tl1Cⁱⁱ—Tl1C—As1^iv	84.00 (13)
Tl1Cⁱⁱ—Tl1A—O2^v	153.03 (3)	O2^iv—Tl1C—As1^iv	24.19 (3)
O3—Tl1A—O2^v	127.32 (4)	O2ⁱ—Tl1C—As1^iv	117.7 (2)
O3ⁱⁱⁱ—Tl1A—O2^v	76.88 (4)	O3—Tl1C—As1^iv	86.06 (8)
O3ⁱ—Tl1A—O2^v	64.02 (4)	O3^v—Tl1C—As1^iv	85.56 (8)
O3^iv—Tl1A—O2^v	113.04 (4)	O3^iv—Tl1C—As1^iv	26.75 (4)
O3^v—Tl1A—O2^v	45.62 (4)	O3ⁱ—Tl1C—As1^iv	154.2 (2)
O3ⁱⁱ—Tl1A—O2^v	111.53 (4)	O2^v—Tl1C—As1^iv	132.74 (7)
Tl1Bⁱ—Tl1A—O2^iv	153.03 (2)	O2—Tl1C—As1^iv	52.91 (3)
Tl1Bⁱⁱ—Tl1A—O2^iv	83.71 (4)	O4^vi—Tl1C—As1^iv	72.63 (12)
Tl1C—Tl1A—O2^iv	38.59 (3)	O4^vii—Tl1C—As1^iv	73.46 (12)
Tl1Cⁱ—Tl1A—O2^iv	153.03 (2)	Tl1A—Tl1C—As1ⁱ	109.57 (12)
Tl1Cⁱⁱ—Tl1A—O2^iv	83.71 (3)	Tl1Bⁱ—Tl1C—As1ⁱ	92.58 (18)
O3—Tl1A—O2^iv	64.02 (4)	Tl1Bⁱⁱ—Tl1C—As1ⁱ	125.8 (2)
O3ⁱⁱⁱ—Tl1A—O2^iv	113.04 (4)	Tl1Cⁱ—Tl1C—As1ⁱ	84.00 (12)
O3ⁱ—Tl1A—O2^iv	111.53 (4)	Tl1Cⁱⁱ—Tl1C—As1ⁱ	133.20 (11)
O3^iv—Tl1A—O2^iv	45.62 (3)	O2^iv—Tl1C—As1ⁱ	117.7 (2)
O3^v—Tl1A—O2^iv	76.88 (4)	O2ⁱ—Tl1C—As1ⁱ	24.19 (3)
O3ⁱⁱ—Tl1A—O2^iv	127.32 (4)	O3—Tl1C—As1ⁱ	85.56 (8)
O2^v—Tl1A—O2^iv	114.671 (18)	O3^v—Tl1C—As1ⁱ	86.06 (8)
Tl1Bⁱ—Tl1A—O2ⁱⁱ	38.59 (2)	O3^iv—Tl1C—As1ⁱ	154.2 (2)
Tl1Bⁱⁱ—Tl1A—O2ⁱⁱ	83.71 (3)	O3ⁱ—Tl1C—As1ⁱ	26.75 (4)
Tl1C—Tl1A—O2ⁱⁱ	153.03 (3)	O2^v—Tl1C—As1ⁱ	52.91 (3)
Tl1Cⁱ—Tl1A—O2ⁱⁱ	38.59 (2)	O2—Tl1C—As1ⁱ	132.74 (7)
Tl1Cⁱⁱ—Tl1A—O2ⁱⁱ	83.71 (3)	O4^vi—Tl1C—As1ⁱ	73.46 (12)
O3—Tl1A—O2ⁱⁱ	113.05 (4)	O4^vii—Tl1C—As1ⁱ	72.63 (12)
O3ⁱⁱⁱ—Tl1A—O2ⁱⁱ	64.02 (4)	As1^iv—Tl1C—As1ⁱ	140.9 (2)
O3ⁱ—Tl1A—O2ⁱⁱ	76.88 (4)	Tl1A—Tl1C—As1^v	102.03 (12)
O3^iv—Tl1A—O2ⁱⁱ	127.32 (4)	Tl1Bⁱ—Tl1C—As1^v	84.78 (18)
O3^v—Tl1A—O2ⁱⁱ	111.53 (4)	Tl1Bⁱⁱ—Tl1C—As1^v	118.9 (2)
O3ⁱⁱ—Tl1A—O2ⁱⁱ	45.62 (4)	Tl1Cⁱ—Tl1C—As1^v	76.18 (12)
O2^v—Tl1A—O2ⁱⁱ	77.17 (4)	Tl1Cⁱⁱ—Tl1C—As1^v	126.86 (11)
O2^iv—Tl1A—O2ⁱⁱ	167.42 (5)	O2^iv—Tl1C—As1^v	107.38 (17)
Tl1Bⁱ—Tl1A—O2ⁱⁱⁱ	83.71 (2)	O2ⁱ—Tl1C—As1^v	54.77 (6)
Tl1Bⁱⁱ—Tl1A—O2ⁱⁱⁱ	38.59 (4)	O3—Tl1C—As1^v	144.21 (19)
Tl1C—Tl1A—O2ⁱⁱⁱ	153.03 (3)	O3^v—Tl1C—As1^v	25.57 (3)
Tl1Cⁱ—Tl1A—O2ⁱⁱⁱ	83.71 (2)	O3^iv—Tl1C—As1^v	97.93 (5)
Tl1Cⁱⁱ—Tl1A—O2ⁱⁱⁱ	38.59 (3)	O3ⁱ—Tl1C—As1^v	82.32 (4)
O3—Tl1A—O2ⁱⁱⁱ	111.53 (4)	O2^v—Tl1C—As1^v	25.27 (3)
O3ⁱⁱⁱ—Tl1A—O2ⁱⁱⁱ	45.62 (3)	O2—Tl1C—As1^v	162.06 (9)
O3ⁱ—Tl1A—O2ⁱⁱⁱ	127.31 (4)	O4^vi—Tl1C—As1^v	52.35 (7)
O3^iv—Tl1A—O2ⁱⁱⁱ	76.88 (4)	O4^vii—Tl1C—As1^v	104.36 (18)
O3^v—Tl1A—O2ⁱⁱⁱ	113.04 (4)	As1^iv—Tl1C—As1^v	109.44 (10)
O3ⁱⁱ—Tl1A—O2ⁱⁱⁱ	64.02 (4)	As1ⁱ—Tl1C—As1^v	61.81 (4)
O2^v—Tl1A—O2ⁱⁱⁱ	114.671 (18)	Tl1A—Tl1C—As1	102.03 (12)
O2^iv—Tl1A—O2ⁱⁱⁱ	114.671 (18)	Tl1Bⁱ—Tl1C—As1	118.9 (2)
O2ⁱⁱ—Tl1A—O2ⁱⁱⁱ	53.93 (5)	Tl1Bⁱⁱ—Tl1C—As1	84.78 (19)
Tl1Bⁱ—Tl1A—O2ⁱ	83.71 (2)	Tl1Cⁱ—Tl1C—As1	126.86 (12)
Tl1Bⁱⁱ—Tl1A—O2ⁱ	153.03 (4)	Tl1Cⁱⁱ—Tl1C—As1	76.18 (13)
Tl1C—Tl1A—O2ⁱ	38.59 (3)	O2^iv—Tl1C—As1	54.77 (6)
Tl1Cⁱ—Tl1A—O2ⁱ	83.71 (2)	O2ⁱ—Tl1C—As1	107.38 (17)
Tl1Cⁱⁱ—Tl1A—O2ⁱ	153.03 (3)	O3—Tl1C—As1	25.56 (3)
O3—Tl1A—O2ⁱ	76.88 (4)	O3^v—Tl1C—As1	144.21 (19)
O3ⁱⁱⁱ—Tl1A—O2ⁱ	127.31 (4)	O3^iv—Tl1C—As1	82.32 (4)
O3ⁱ—Tl1A—O2ⁱ	45.62 (3)	O3ⁱ—Tl1C—As1	97.93 (5)
O3^iv—Tl1A—O2ⁱ	111.52 (4)	O2^v—Tl1C—As1	162.06 (9)
O3^v—Tl1A—O2ⁱ	64.02 (4)	O2—Tl1C—As1	25.27 (3)
O3ⁱⁱ—Tl1A—O2ⁱ	113.04 (4)	O4^vi—Tl1C—As1	104.36 (18)
O2^v—Tl1A—O2ⁱ	53.93 (5)	O4^vii—Tl1C—As1	52.35 (7)
O2^iv—Tl1A—O2ⁱ	77.17 (4)	As1^iv—Tl1C—As1	61.81 (4)
O2ⁱⁱ—Tl1A—O2ⁱ	114.671 (18)	As1ⁱ—Tl1C—As1	109.44 (10)
O2ⁱⁱⁱ—Tl1A—O2ⁱ	167.42 (5)	As1^v—Tl1C—As1	155.9 (2)
Tl1Bⁱ—Tl1A—O2	153.03 (2)	Tl1A—Tl1C—O3ⁱⁱⁱ	41.80 (9)
Tl1Bⁱⁱ—Tl1A—O2	38.59 (3)	Tl1Bⁱ—Tl1C—O3ⁱⁱⁱ	42.53 (9)
Tl1C—Tl1A—O2	83.71 (3)	Tl1Bⁱⁱ—Tl1C—O3ⁱⁱⁱ	48.38 (13)
Tl1Cⁱ—Tl1A—O2	153.03 (2)	Tl1Cⁱ—Tl1C—O3ⁱⁱⁱ	45.67 (7)
Tl1Cⁱⁱ—Tl1A—O2	38.59 (3)	Tl1Cⁱⁱ—Tl1C—O3ⁱⁱⁱ	53.67 (6)
O3—Tl1A—O2	45.61 (3)	O2^iv—Tl1C—O3ⁱⁱⁱ	112.74 (5)
O3ⁱⁱⁱ—Tl1A—O2	111.53 (4)	O2ⁱ—Tl1C—O3ⁱⁱⁱ	127.49 (5)
O3ⁱ—Tl1A—O2	113.04 (4)	O3—Tl1C—O3ⁱⁱⁱ	139.3 (2)
O3^iv—Tl1A—O2	64.02 (4)	O3^v—Tl1C—O3ⁱⁱⁱ	64.35 (8)
O3^v—Tl1A—O2	127.32 (4)	O3^iv—Tl1C—O3ⁱⁱⁱ	63.07 (9)
O3ⁱⁱ—Tl1A—O2	76.88 (4)	O3ⁱ—Tl1C—O3ⁱⁱⁱ	115.92 (18)
O2^v—Tl1A—O2	167.42 (5)	O2^v—Tl1C—O3ⁱⁱⁱ	70.05 (10)
O2^iv—Tl1A—O2	53.93 (5)	O2—Tl1C—O3ⁱⁱⁱ	99.95 (14)
O2ⁱⁱ—Tl1A—O2	114.671 (18)	O4^vi—Tl1C—O3ⁱⁱⁱ	110.35 (4)
O2ⁱⁱⁱ—Tl1A—O2	77.17 (5)	O4^vii—Tl1C—O3ⁱⁱⁱ	161.91 (11)
O2ⁱ—Tl1A—O2	114.671 (18)	As1^iv—Tl1C—O3ⁱⁱⁱ	89.69 (6)
Tl1Bⁱ—Tl1A—As1^v	60.345 (3)	As1ⁱ—Tl1C—O3ⁱⁱⁱ	120.32 (10)
Tl1Bⁱⁱ—Tl1A—As1^v	151.344 (7)	As1^v—Tl1C—O3ⁱⁱⁱ	74.64 (6)
Tl1C—Tl1A—As1^v	67.496 (15)	As1—Tl1C—O3ⁱⁱⁱ	125.14 (13)
Tl1Cⁱ—Tl1A—As1^v	60.345 (3)	O4^viii—Ga1—O4^ix	89.32 (6)
Tl1Cⁱⁱ—Tl1A—As1^v	151.344 (7)	O4^viii—Ga1—O4ⁱ	89.32 (6)
O3—Tl1A—As1^v	125.98 (3)	O4^ix—Ga1—O4ⁱ	89.32 (6)
O3ⁱⁱⁱ—Tl1A—As1^v	77.63 (3)	O4^viii—Ga1—O2^x	177.75 (6)
O3ⁱ—Tl1A—As1^v	78.07 (3)	O4^ix—Ga1—O2^x	91.19 (6)
O3^iv—Tl1A—As1^v	92.52 (3)	O4ⁱ—Ga1—O2^x	88.50 (6)
O3^v—Tl1A—As1^v	24.05 (3)	O4^viii—Ga1—O2ⁱⁱ	88.50 (6)
O3ⁱⁱ—Tl1A—As1^v	134.64 (3)	O4^ix—Ga1—O2ⁱⁱ	177.75 (6)
O2^v—Tl1A—As1^v	23.26 (2)	O4ⁱ—Ga1—O2ⁱⁱ	91.19 (6)
O2^iv—Tl1A—As1^v	92.70 (2)	O2^x—Ga1—O2ⁱⁱ	91.01 (6)
O2ⁱⁱ—Tl1A—As1^v	98.35 (2)	O4^viii—Ga1—O2^xi	91.19 (6)
O2ⁱⁱⁱ—Tl1A—As1^v	122.48 (2)	O4^ix—Ga1—O2^xi	88.50 (6)
O2ⁱ—Tl1A—As1^v	49.80 (3)	O4ⁱ—Ga1—O2^xi	177.75 (6)
O2—Tl1A—As1^v	146.60 (2)	O2^x—Ga1—O2^xi	91.01 (6)
Tl1Bⁱ—Tl1A—As1ⁱⁱⁱ	67.496 (3)	O2ⁱⁱ—Ga1—O2^xi	91.01 (6)
Tl1Bⁱⁱ—Tl1A—As1ⁱⁱⁱ	60.35 (2)	O4^viii—Ga1—Tl1C^ix	142.93 (5)
Tl1C—Tl1A—As1ⁱⁱⁱ	151.344 (7)	O4^ix—Ga1—Tl1C^ix	85.12 (7)
Tl1Cⁱ—Tl1A—As1ⁱⁱⁱ	67.496 (3)	O4ⁱ—Ga1—Tl1C^ix	54.06 (6)
Tl1Cⁱⁱ—Tl1A—As1ⁱⁱⁱ	60.345 (15)	O2^x—Ga1—Tl1C^ix	35.00 (5)
O3—Tl1A—As1ⁱⁱⁱ	134.64 (3)	O2ⁱⁱ—Ga1—Tl1C^ix	96.95 (7)
O3ⁱⁱⁱ—Tl1A—As1ⁱⁱⁱ	24.05 (3)	O2^xi—Ga1—Tl1C^ix	125.17 (6)
O3ⁱ—Tl1A—As1ⁱⁱⁱ	125.98 (3)	O4^viii—Ga1—Tl1C^viii	85.12 (8)
O3^iv—Tl1A—As1ⁱⁱⁱ	77.63 (3)	O4^ix—Ga1—Tl1C^viii	54.06 (6)
O3^v—Tl1A—As1ⁱⁱⁱ	92.52 (3)	O4ⁱ—Ga1—Tl1C^viii	142.93 (6)
O3ⁱⁱ—Tl1A—As1ⁱⁱⁱ	78.07 (3)	O2^x—Ga1—Tl1C^viii	96.95 (8)
O2^v—Tl1A—As1ⁱⁱⁱ	92.70 (2)	O2ⁱⁱ—Ga1—Tl1C^viii	125.17 (6)
O2^iv—Tl1A—As1ⁱⁱⁱ	122.48 (2)	O2^xi—Ga1—Tl1C^viii	35.00 (5)
O2ⁱⁱ—Tl1A—As1ⁱⁱⁱ	49.80 (2)	Tl1C^ix—Ga1—Tl1C^viii	119.488 (4)
O2ⁱⁱⁱ—Tl1A—As1ⁱⁱⁱ	23.26 (2)	O4^viii—Ga1—Tl1Cⁱ	54.06 (6)
O2ⁱ—Tl1A—As1ⁱⁱⁱ	146.60 (2)	O4^ix—Ga1—Tl1Cⁱ	142.93 (5)
O2—Tl1A—As1ⁱⁱⁱ	98.35 (2)	O4ⁱ—Ga1—Tl1Cⁱ	85.13 (7)
As1^v—Tl1A—As1ⁱⁱⁱ	99.284 (8)	O2^x—Ga1—Tl1Cⁱ	125.17 (6)
Tl1Bⁱ—Tl1A—As1^iv	151.344 (7)	O2ⁱⁱ—Ga1—Tl1Cⁱ	35.00 (5)
Tl1Bⁱⁱ—Tl1A—As1^iv	67.50 (2)	O2^xi—Ga1—Tl1Cⁱ	96.95 (7)
Tl1C—Tl1A—As1^iv	60.345 (15)	Tl1C^ix—Ga1—Tl1Cⁱ	119.488 (6)
Tl1Cⁱ—Tl1A—As1^iv	151.344 (7)	Tl1C^viii—Ga1—Tl1Cⁱ	119.488 (1)
Tl1Cⁱⁱ—Tl1A—As1^iv	67.496 (15)	O4^viii—Ga1—Tl1B^ix	143.88 (5)
O3—Tl1A—As1^iv	78.07 (3)	O4^ix—Ga1—Tl1B^ix	82.88 (5)
O3ⁱⁱⁱ—Tl1A—As1^iv	92.52 (3)	O4ⁱ—Ga1—Tl1B^ix	55.53 (5)
O3ⁱ—Tl1A—As1^iv	134.64 (3)	O2^x—Ga1—Tl1B^ix	34.12 (4)
O3^iv—Tl1A—As1^iv	24.05 (3)	O2ⁱⁱ—Ga1—Tl1B^ix	99.21 (6)
O3^v—Tl1A—As1^iv	77.63 (3)	O2^xi—Ga1—Tl1B^ix	123.61 (5)
O3ⁱⁱ—Tl1A—As1^iv	125.98 (3)	Tl1C^ix—Ga1—Tl1B^ix	2.61 (6)
O2^v—Tl1A—As1^iv	122.48 (2)	Tl1C^viii—Ga1—Tl1B^ix	116.94 (6)
O2^iv—Tl1A—As1^iv	23.26 (2)	Tl1Cⁱ—Ga1—Tl1B^ix	122.10 (5)
O2ⁱⁱ—Tl1A—As1^iv	146.60 (2)	O4^viii—Ga1—Tl1Bⁱ	55.53 (5)
O2ⁱⁱⁱ—Tl1A—As1^iv	92.70 (2)	O4^ix—Ga1—Tl1Bⁱ	143.88 (5)
O2ⁱ—Tl1A—As1^iv	98.35 (2)	O4ⁱ—Ga1—Tl1Bⁱ	82.88 (5)
O2—Tl1A—As1^iv	49.80 (2)	O2^x—Ga1—Tl1Bⁱ	123.61 (5)
As1^v—Tl1A—As1^iv	99.284 (8)	O2ⁱⁱ—Ga1—Tl1Bⁱ	34.12 (4)
As1ⁱⁱⁱ—Tl1A—As1^iv	99.284 (8)	O2^xi—Ga1—Tl1Bⁱ	99.21 (5)
Tl1Bⁱ—Tl1B—Tl1Bⁱⁱ	60.001 (6)	Tl1C^ix—Ga1—Tl1Bⁱ	116.94 (6)
Tl1Bⁱ—Tl1B—Tl1Cⁱ	10.01 (19)	Tl1C^viii—Ga1—Tl1Bⁱ	122.10 (6)
Tl1Bⁱⁱ—Tl1B—Tl1Cⁱ	70.01 (18)	Tl1Cⁱ—Ga1—Tl1Bⁱ	2.61 (6)
Tl1Bⁱ—Tl1B—Tl1Cⁱⁱ	70.01 (19)	Tl1B^ix—Ga1—Tl1Bⁱ	119.553 (4)
Tl1Bⁱⁱ—Tl1B—Tl1Cⁱⁱ	10.0 (2)	O4^viii—Ga1—Tl1B^viii	82.88 (6)
Tl1Cⁱ—Tl1B—Tl1Cⁱⁱ	80.0 (4)	O4^ix—Ga1—Tl1B^viii	55.53 (5)
Tl1Bⁱ—Tl1B—O2^iv	161.49 (7)	O4ⁱ—Ga1—Tl1B^viii	143.88 (5)
Tl1Bⁱⁱ—Tl1B—O2^iv	108.27 (9)	O2^x—Ga1—Tl1B^viii	99.21 (6)
Tl1Cⁱ—Tl1B—O2^iv	165.03 (5)	O2ⁱⁱ—Ga1—Tl1B^viii	123.61 (5)
Tl1Cⁱⁱ—Tl1B—O2^iv	98.63 (15)	O2^xi—Ga1—Tl1B^viii	34.12 (5)
Tl1Bⁱ—Tl1B—O2ⁱ	108.27 (8)	Tl1C^ix—Ga1—Tl1B^viii	122.10 (6)
Tl1Bⁱⁱ—Tl1B—O2ⁱ	161.49 (6)	Tl1C^viii—Ga1—Tl1B^viii	2.61 (6)
Tl1Cⁱ—Tl1B—O2ⁱ	98.63 (14)	Tl1Cⁱ—Ga1—Tl1B^viii	116.94 (6)
Tl1Cⁱⁱ—Tl1B—O2ⁱ	165.03 (5)	Tl1B^ix—Ga1—Tl1B^viii	119.553 (2)
O2^iv—Tl1B—O2ⁱ	86.48 (16)	Tl1Bⁱ—Ga1—Tl1B^viii	119.553 (1)
Tl1Bⁱ—Tl1B—O3	122.35 (9)	O1^xii—As2—O1^xiii	92.56 (6)
Tl1Bⁱⁱ—Tl1B—O3	91.20 (11)	O1^xii—As2—O1^ix	87.44 (6)
Tl1Cⁱ—Tl1B—O3	125.20 (11)	O1^xiii—As2—O1^ix	87.44 (6)
Tl1Cⁱⁱ—Tl1B—O3	85.15 (9)	O1^xii—As2—O1^xiv	92.56 (6)
O2^iv—Tl1B—O3	69.19 (9)	O1^xiii—As2—O1^xiv	92.56 (6)
O2ⁱ—Tl1B—O3	83.53 (11)	O1^ix—As2—O1^xiv	179.99 (7)
Tl1Bⁱ—Tl1B—O3^v	91.20 (10)	O1^xii—As2—O1ⁱ	87.44 (6)
Tl1Bⁱⁱ—Tl1B—O3^v	122.35 (9)	O1^xiii—As2—O1ⁱ	180.0
Tl1Cⁱ—Tl1B—O3^v	85.15 (9)	O1^ix—As2—O1ⁱ	92.56 (6)
Tl1Cⁱⁱ—Tl1B—O3^v	125.20 (11)	O1^xiv—As2—O1ⁱ	87.44 (6)
O2^iv—Tl1B—O3^v	83.53 (11)	O1^xii—As2—O1^viii	180.0
O2ⁱ—Tl1B—O3^v	69.19 (9)	O1^xiii—As2—O1^viii	87.44 (6)
O3—Tl1B—O3^v	142.5 (2)	O1^ix—As2—O1^viii	92.56 (6)
Tl1Bⁱ—Tl1B—O3ⁱ	76.72 (10)	O1^xiv—As2—O1^viii	87.44 (6)
Tl1Bⁱⁱ—Tl1B—O3ⁱ	113.31 (9)	O1ⁱ—As2—O1^viii	92.56 (6)
Tl1Cⁱ—Tl1B—O3ⁱ	70.81 (8)	O2—As1—O4^v	117.11 (7)
Tl1Cⁱⁱ—Tl1B—O3ⁱ	118.40 (16)	O2—As1—O1^xv	115.20 (7)
O2^iv—Tl1B—O3ⁱ	121.79 (16)	O4^v—As1—O1^xv	100.55 (7)
O2ⁱ—Tl1B—O3ⁱ	48.21 (5)	O2—As1—O3	104.32 (8)
O3—Tl1B—O3ⁱ	71.03 (6)	O4^v—As1—O3	111.00 (7)
O3^v—Tl1B—O3ⁱ	105.28 (8)	O1^xv—As1—O3	108.62 (8)
Tl1Bⁱ—Tl1B—O3^iv	113.32 (10)	O2—As1—Tl1Cⁱⁱ	45.23 (13)
Tl1Bⁱⁱ—Tl1B—O3^iv	76.72 (11)	O4^v—As1—Tl1Cⁱⁱ	117.24 (9)
Tl1Cⁱ—Tl1B—O3^iv	118.40 (16)	O1^xv—As1—Tl1Cⁱⁱ	142.08 (9)
Tl1Cⁱⁱ—Tl1B—O3^iv	70.81 (9)	O3—As1—Tl1Cⁱⁱ	62.00 (11)
O2^iv—Tl1B—O3^iv	48.21 (5)	O2—As1—Tl1C	62.05 (11)
O2ⁱ—Tl1B—O3^iv	121.79 (16)	O4^v—As1—Tl1C	101.81 (13)
O3—Tl1B—O3^iv	105.28 (8)	O1^xv—As1—Tl1C	155.50 (11)
O3^v—Tl1B—O3^iv	71.03 (6)	O3—As1—Tl1C	53.44 (7)
O3ⁱ—Tl1B—O3^iv	169.0 (2)	Tl1Cⁱⁱ—As1—Tl1C	19.8 (2)
Tl1Bⁱ—Tl1B—O2^v	60.43 (10)	O2—As1—Tl1Bⁱⁱ	49.87 (9)
Tl1Bⁱⁱ—Tl1B—O2^v	118.57 (9)	O4^v—As1—Tl1Bⁱⁱ	114.51 (7)
Tl1Cⁱ—Tl1B—O2^v	50.84 (13)	O1^xv—As1—Tl1Bⁱⁱ	144.91 (7)
Tl1Cⁱⁱ—Tl1B—O2^v	128.2 (3)	O3—As1—Tl1Bⁱⁱ	58.46 (9)
O2^iv—Tl1B—O2^v	124.22 (15)	Tl1Cⁱⁱ—As1—Tl1Bⁱⁱ	4.93 (10)
O2ⁱ—Tl1B—O2^v	56.67 (6)	Tl1C—As1—Tl1Bⁱⁱ	15.14 (18)
O3—Tl1B—O2^v	133.64 (8)	O2—As1—Tl1B	58.46 (8)
O3^v—Tl1B—O2^v	46.81 (4)	O4^v—As1—Tl1B	106.50 (9)
O3ⁱ—Tl1B—O2^v	64.90 (4)	O1^xv—As1—Tl1B	151.78 (9)
O3^iv—Tl1B—O2^v	115.21 (4)	O3—As1—Tl1B	53.97 (7)
Tl1Bⁱ—Tl1B—O2	118.57 (11)	Tl1Cⁱⁱ—As1—Tl1B	15.00 (18)
Tl1Bⁱⁱ—Tl1B—O2	60.43 (12)	Tl1C—As1—Tl1B	5.05 (10)
Tl1Cⁱ—Tl1B—O2	128.2 (3)	Tl1Bⁱⁱ—As1—Tl1B	10.20 (16)
Tl1Cⁱⁱ—Tl1B—O2	50.84 (14)	O2—As1—Tl1A	54.77 (5)
O2^iv—Tl1B—O2	56.67 (6)	O4^v—As1—Tl1A	111.51 (5)
O2ⁱ—Tl1B—O2	124.22 (15)	O1^xv—As1—Tl1A	147.41 (5)
O3—Tl1B—O2	46.81 (4)	O3—As1—Tl1A	54.89 (6)
O3^v—Tl1B—O2	133.64 (9)	Tl1Cⁱⁱ—As1—Tl1A	10.09 (12)
O3ⁱ—Tl1B—O2	115.21 (4)	Tl1C—As1—Tl1A	10.48 (13)
O3^iv—Tl1B—O2	64.90 (4)	Tl1Bⁱⁱ—As1—Tl1A	5.16 (8)
O2^v—Tl1B—O2	179.0 (2)	Tl1B—As1—Tl1A	5.42 (9)
Tl1Bⁱ—Tl1B—O3ⁱⁱⁱ	48.40 (6)	O2—As1—Tl1Bⁱ	55.93 (5)
Tl1Bⁱⁱ—Tl1B—O3ⁱⁱⁱ	56.62 (5)	O4^v—As1—Tl1Bⁱ	113.25 (6)
Tl1Cⁱ—Tl1B—O3ⁱⁱⁱ	52.40 (12)	O1^xv—As1—Tl1Bⁱ	145.33 (6)
Tl1Cⁱⁱ—Tl1B—O3ⁱⁱⁱ	62.37 (15)	O3—As1—Tl1Bⁱ	52.81 (7)
O2^iv—Tl1B—O3ⁱⁱⁱ	113.67 (4)	Tl1Cⁱⁱ—As1—Tl1Bⁱ	10.77 (13)
O2ⁱ—Tl1B—O3ⁱⁱⁱ	128.31 (4)	Tl1C—As1—Tl1Bⁱ	11.63 (13)
O3—Tl1B—O3ⁱⁱⁱ	147.52 (14)	Tl1Bⁱⁱ—As1—Tl1Bⁱ	6.08 (9)
O3^v—Tl1B—O3ⁱⁱⁱ	66.83 (6)	Tl1B—As1—Tl1Bⁱ	6.76 (10)
O3ⁱ—Tl1B—O3ⁱⁱⁱ	122.76 (13)	Tl1A—As1—Tl1Bⁱ	2.50 (3)
O3^iv—Tl1B—O3ⁱⁱⁱ	66.00 (6)	O2—As1—Tl1C^xvi	92.14 (6)
O2^v—Tl1B—O3ⁱⁱⁱ	73.56 (7)	O4^v—As1—Tl1C^xvi	41.91 (5)
O2—Tl1B—O3ⁱⁱⁱ	105.70 (10)	O1^xv—As1—Tl1C^xvi	82.53 (7)
Tl1Bⁱ—Tl1B—O3ⁱⁱ	56.62 (6)	O3—As1—Tl1C^xvi	152.91 (6)
Tl1Bⁱⁱ—Tl1B—O3ⁱⁱ	48.40 (5)	Tl1Cⁱⁱ—As1—Tl1C^xvi	123.42 (8)
Tl1Cⁱ—Tl1B—O3ⁱⁱ	62.37 (15)	Tl1C—As1—Tl1C^xvi	121.18 (11)
Tl1Cⁱⁱ—Tl1B—O3ⁱⁱ	52.40 (12)	Tl1Bⁱⁱ—As1—Tl1C^xvi	124.63 (6)
O2^iv—Tl1B—O3ⁱⁱ	128.31 (4)	Tl1B—As1—Tl1C^xvi	123.45 (8)
O2ⁱ—Tl1B—O3ⁱⁱ	113.67 (4)	Tl1A—As1—Tl1C^xvi	125.61 (5)
O3—Tl1B—O3ⁱⁱ	66.84 (6)	Tl1Bⁱ—As1—Tl1C^xvi	128.10 (4)
O3^v—Tl1B—O3ⁱⁱ	147.52 (14)	O2—As1—Tl1Cⁱ	56.83 (5)
O3ⁱ—Tl1B—O3ⁱⁱ	66.00 (6)	O4^v—As1—Tl1Cⁱ	114.55 (6)
O3^iv—Tl1B—O3ⁱⁱ	122.76 (13)	O1^xv—As1—Tl1Cⁱ	143.72 (6)
O2^v—Tl1B—O3ⁱⁱ	105.70 (10)	O3—As1—Tl1Cⁱ	51.27 (7)
O2—Tl1B—O3ⁱⁱ	73.56 (7)	Tl1Cⁱⁱ—As1—Tl1Cⁱ	11.61 (14)
O3ⁱⁱⁱ—Tl1B—O3ⁱⁱ	90.99 (15)	Tl1C—As1—Tl1Cⁱ	12.76 (15)
Tl1Bⁱ—Tl1B—O2ⁱⁱ	15.14 (2)	Tl1Bⁱⁱ—As1—Tl1Cⁱ	7.28 (9)
Tl1Bⁱⁱ—Tl1B—O2ⁱⁱ	52.07 (3)	Tl1B—As1—Tl1Cⁱ	8.14 (10)
Tl1Cⁱ—Tl1B—O2ⁱⁱ	22.47 (14)	Tl1A—As1—Tl1Cⁱ	4.38 (4)
Tl1Cⁱⁱ—Tl1B—O2ⁱⁱ	61.7 (2)	Tl1Bⁱ—As1—Tl1Cⁱ	1.88 (4)
O2^iv—Tl1B—O2ⁱⁱ	160.34 (12)	Tl1C^xvi—As1—Tl1Cⁱ	129.990 (14)
O2ⁱ—Tl1B—O2ⁱⁱ	112.79 (4)	As1^xvii—O1—As2^xviii	131.79 (8)
O3—Tl1B—O2ⁱⁱ	107.73 (10)	As1^xvii—O1—Tl1C^vi	76.09 (10)
O3^v—Tl1B—O2ⁱⁱ	106.34 (9)	As2^xviii—O1—Tl1C^vi	131.19 (7)
O3ⁱ—Tl1B—O2ⁱⁱ	72.78 (8)	As1^xvii—O1—Tl1B^vi	79.08 (7)
O3^iv—Tl1B—O2ⁱⁱ	118.09 (14)	As2^xviii—O1—Tl1B^vi	129.47 (6)
O2^v—Tl1B—O2ⁱⁱ	72.62 (8)	Tl1C^vi—O1—Tl1B^vi	3.04 (7)
O2—Tl1B—O2ⁱⁱ	106.41 (13)	As1—O2—Ga1^xix	123.98 (8)
O3ⁱⁱⁱ—Tl1B—O2ⁱⁱ	57.99 (9)	As1—O2—Tl1Cⁱⁱ	110.58 (14)
O3ⁱⁱ—Tl1B—O2ⁱⁱ	41.51 (7)	Ga1^xix—O2—Tl1Cⁱⁱ	121.99 (11)
Tl1Bⁱ—Tl1B—O2ⁱⁱⁱ	52.07 (4)	As1—O2—Tl1Bⁱⁱ	106.18 (10)
Tl1Bⁱⁱ—Tl1B—O2ⁱⁱⁱ	15.14 (3)	Ga1^xix—O2—Tl1Bⁱⁱ	125.29 (8)
Tl1Cⁱ—Tl1B—O2ⁱⁱⁱ	61.7 (2)	Tl1Cⁱⁱ—O2—Tl1Bⁱⁱ	4.89 (11)
Tl1Cⁱⁱ—Tl1B—O2ⁱⁱⁱ	22.47 (15)	As1—O2—Tl1B	97.04 (10)
O2^iv—Tl1B—O2ⁱⁱⁱ	112.79 (4)	Ga1^xix—O2—Tl1B	130.25 (7)
O2ⁱ—Tl1B—O2ⁱⁱⁱ	160.34 (12)	Tl1Cⁱⁱ—O2—Tl1B	16.1 (2)
O3—Tl1B—O2ⁱⁱⁱ	106.34 (9)	Tl1Bⁱⁱ—O2—Tl1B	11.30 (18)
O3^v—Tl1B—O2ⁱⁱⁱ	107.73 (10)	As1—O2—Tl1A	101.96 (6)
O3ⁱ—Tl1B—O2ⁱⁱⁱ	118.09 (14)	Ga1^xix—O2—Tl1A	128.28 (6)
O3^iv—Tl1B—O2ⁱⁱⁱ	72.78 (8)	Tl1Cⁱⁱ—O2—Tl1A	9.54 (13)
O2^v—Tl1B—O2ⁱⁱⁱ	106.41 (13)	Tl1Bⁱⁱ—O2—Tl1A	4.65 (8)
O2—Tl1B—O2ⁱⁱⁱ	72.62 (8)	Tl1B—O2—Tl1A	6.80 (10)
O3ⁱⁱⁱ—Tl1B—O2ⁱⁱⁱ	41.51 (7)	As1—O2—Tl1C	92.68 (12)
O3ⁱⁱ—Tl1B—O2ⁱⁱⁱ	57.99 (9)	Ga1^xix—O2—Tl1C	131.46 (7)
O2ⁱⁱ—Tl1B—O2ⁱⁱⁱ	48.37 (9)	Tl1Cⁱⁱ—O2—Tl1C	22.0 (3)
Tl1Bⁱ—Tl1B—O4^vi	130.74 (4)	Tl1Bⁱⁱ—O2—Tl1C	17.2 (2)
Tl1Bⁱⁱ—Tl1B—O4^vi	153.31 (3)	Tl1B—O2—Tl1C	5.98 (12)
Tl1Cⁱ—Tl1B—O4^vi	121.93 (15)	Tl1A—O2—Tl1C	12.78 (14)
Tl1Cⁱⁱ—Tl1B—O4^vi	146.99 (14)	As1—O2—Tl1Bⁱ	102.86 (6)
O2^iv—Tl1B—O4^vi	53.44 (9)	Ga1^xix—O2—Tl1Bⁱ	128.59 (6)
O2ⁱ—Tl1B—O4^vi	45.18 (8)	Tl1Cⁱⁱ—O2—Tl1Bⁱ	7.87 (11)
O3—Tl1B—O4^vi	98.07 (15)	Tl1Bⁱⁱ—O2—Tl1Bⁱ	3.37 (6)
O3^v—Tl1B—O4^vi	44.48 (7)	Tl1B—O2—Tl1Bⁱ	9.37 (14)
O3ⁱ—Tl1B—O4^vi	93.37 (11)	Tl1A—O2—Tl1Bⁱ	2.78 (4)
O3^iv—Tl1B—O4^vi	76.71 (9)	Tl1C—O2—Tl1Bⁱ	15.31 (17)
O2^v—Tl1B—O4^vi	71.57 (8)	As1—O2—Tl1Cⁱ	103.50 (6)
O2—Tl1B—O4^vi	109.39 (13)	Ga1^xix—O2—Tl1Cⁱ	128.74 (6)
O3ⁱⁱⁱ—Tl1B—O4^vi	109.27 (4)	Tl1Cⁱⁱ—O2—Tl1Cⁱ	7.09 (10)
O3ⁱⁱ—Tl1B—O4^vi	157.13 (10)	Tl1Bⁱⁱ—O2—Tl1Cⁱ	3.69 (4)
O2ⁱⁱ—Tl1B—O4^vi	144.16 (3)	Tl1B—O2—Tl1Cⁱ	11.31 (13)
O2ⁱⁱⁱ—Tl1B—O4^vi	144.88 (3)	Tl1A—O2—Tl1Cⁱ	4.82 (5)
Tl1Bⁱ—Tl1B—O4^vii	153.31 (3)	Tl1C—O2—Tl1Cⁱ	17.21 (19)
Tl1Bⁱⁱ—Tl1B—O4^vii	130.74 (5)	Tl1Bⁱ—O2—Tl1Cⁱ	2.03 (4)
Tl1Cⁱ—Tl1B—O4^vii	146.99 (13)	As1—O2—Tl1C^xvi	68.04 (4)
Tl1Cⁱⁱ—Tl1B—O4^vii	121.93 (15)	Ga1^xix—O2—Tl1C^xvi	59.62 (4)
O2^iv—Tl1B—O4^vii	45.18 (8)	Tl1Cⁱⁱ—O2—Tl1C^xvi	140.65 (6)
O2ⁱ—Tl1B—O4^vii	53.44 (9)	Tl1Bⁱⁱ—O2—Tl1C^xvi	137.61 (6)
O3—Tl1B—O4^vii	44.48 (7)	Tl1B—O2—Tl1C^xvi	128.34 (12)
O3^v—Tl1B—O4^vii	98.07 (15)	Tl1A—O2—Tl1C^xvi	134.48 (5)
O3ⁱ—Tl1B—O4^vii	76.70 (9)	Tl1C—O2—Tl1C^xvi	122.85 (17)
O3^iv—Tl1B—O4^vii	93.37 (11)	Tl1Bⁱ—O2—Tl1C^xvi	137.26 (5)
O2^v—Tl1B—O4^vii	109.39 (13)	Tl1Cⁱ—O2—Tl1C^xvi	139.30 (4)
O2—Tl1B—O4^vii	71.57 (8)	As1—O3—Tl1C	100.99 (8)
O3ⁱⁱⁱ—Tl1B—O4^vii	157.14 (10)	As1—O3—Tl1B	101.09 (7)
O3ⁱⁱ—Tl1B—O4^vii	109.27 (4)	Tl1C—O3—Tl1B	6.12 (13)
O2ⁱⁱ—Tl1B—O4^vii	144.87 (3)	As1—O3—Tl1Cⁱⁱ	91.25 (13)
O2ⁱⁱⁱ—Tl1B—O4^vii	144.16 (3)	Tl1C—O3—Tl1Cⁱⁱ	23.2 (3)
O4^vi—Tl1B—O4^vii	53.60 (10)	Tl1B—O3—Tl1Cⁱⁱ	17.8 (2)
Tl1Bⁱ—Tl1B—As1^iv	137.73 (8)	As1—O3—Tl1Bⁱⁱ	95.92 (11)
Tl1Bⁱⁱ—Tl1B—As1^iv	88.74 (9)	Tl1C—O3—Tl1Bⁱⁱ	17.8 (2)
Tl1Cⁱ—Tl1B—As1^iv	143.84 (15)	Tl1B—O3—Tl1Bⁱⁱ	12.08 (19)
Tl1Cⁱⁱ—Tl1B—As1^iv	80.08 (13)	Tl1Cⁱⁱ—O3—Tl1Bⁱⁱ	6.11 (13)
O2^iv—Tl1B—As1^iv	23.96 (3)	As1—O3—Tl1A	101.07 (7)
O2ⁱ—Tl1B—As1^iv	108.05 (16)	Tl1C—O3—Tl1A	12.57 (15)
O3—Tl1B—As1^iv	82.58 (7)	Tl1B—O3—Tl1A	6.45 (10)
O3^v—Tl1B—As1^iv	82.12 (7)	Tl1Cⁱⁱ—O3—Tl1A	12.89 (15)
O3ⁱ—Tl1B—As1^iv	145.30 (16)	Tl1Bⁱⁱ—O3—Tl1A	6.78 (11)
O3^iv—Tl1B—As1^iv	25.63 (4)	As1—O3—Tl1Bⁱ	105.62 (10)
O2^v—Tl1B—As1^iv	128.80 (9)	Tl1C—O3—Tl1Bⁱ	14.88 (17)
O2—Tl1B—As1^iv	51.74 (4)	Tl1B—O3—Tl1Bⁱ	9.25 (14)
O3ⁱⁱⁱ—Tl1B—As1^iv	91.55 (4)	Tl1Cⁱⁱ—O3—Tl1Bⁱ	15.81 (18)
O3ⁱⁱ—Tl1B—As1^iv	123.66 (5)	Tl1Bⁱⁱ—O3—Tl1Bⁱ	10.07 (15)
O2ⁱⁱ—Tl1B—As1^iv	138.66 (12)	Tl1A—O3—Tl1Bⁱ	4.85 (7)
O2ⁱⁱⁱ—Tl1B—As1^iv	90.32 (5)	As1—O3—Tl1Cⁱ	109.08 (11)
O4^vi—Tl1B—As1^iv	67.91 (8)	Tl1C—O3—Tl1Cⁱ	17.3 (2)
O4^vii—Tl1B—As1^iv	68.66 (8)	Tl1B—O3—Tl1Cⁱ	12.27 (13)
Tl1Bⁱ—Tl1B—As1ⁱ	88.74 (8)	Tl1Cⁱⁱ—O3—Tl1Cⁱ	18.6 (2)
Tl1Bⁱⁱ—Tl1B—As1ⁱ	137.73 (6)	Tl1Bⁱⁱ—O3—Tl1Cⁱ	13.23 (14)
Tl1Cⁱ—Tl1B—As1ⁱ	80.08 (12)	Tl1A—O3—Tl1Cⁱ	8.55 (8)
Tl1Cⁱⁱ—Tl1B—As1ⁱ	143.84 (15)	Tl1Bⁱ—O3—Tl1Cⁱ	3.70 (7)
O2^iv—Tl1B—As1ⁱ	108.05 (16)	As1^v—O4—Ga1^xviii	126.29 (8)
O2ⁱ—Tl1B—As1ⁱ	23.96 (3)	As1^v—O4—Tl1C^xx	119.50 (8)
O3—Tl1B—As1ⁱ	82.12 (7)	Ga1^xviii—O4—Tl1C^xx	98.90 (5)
O3^v—Tl1B—As1ⁱ	82.59 (7)	As1^v—O4—Tl1B^xx	120.75 (7)
O3ⁱ—Tl1B—As1ⁱ	25.63 (3)	Ga1^xviii—O4—Tl1B^xx	99.36 (5)
O3^iv—Tl1B—As1ⁱ	145.30 (16)	Tl1C^xx—O4—Tl1B^xx	2.65 (6)
O2^v—Tl1B—As1ⁱ	51.74 (4)	As1^v—O4—Tl1A^xvii	121.89 (6)
O2—Tl1B—As1ⁱ	128.80 (9)	Ga1^xviii—O4—Tl1A^xvii	99.79 (5)
O3ⁱⁱⁱ—Tl1B—As1ⁱ	123.66 (5)	Tl1C^xx—O4—Tl1A^xvii	5.17 (7)
O3ⁱⁱ—Tl1B—As1ⁱ	91.55 (4)	Tl1B^xx—O4—Tl1A^xvii	2.52 (4)
O2ⁱⁱ—Tl1B—As1ⁱ	90.32 (5)	As1^v—O4—Tl1B^xvii	126.95 (10)
O2ⁱⁱⁱ—Tl1B—As1ⁱ	138.66 (12)	Ga1^xviii—O4—Tl1B^xvii	96.40 (7)
O4^vi—Tl1B—As1ⁱ	68.66 (8)	Tl1C^xx—O4—Tl1B^xvii	9.46 (12)
O4^vii—Tl1B—As1ⁱ	67.90 (8)	Tl1B^xx—O4—Tl1B^xvii	7.14 (11)
As1^iv—Tl1B—As1ⁱ	131.02 (16)	Tl1A^xvii—O4—Tl1B^xvii	5.24 (8)
Tl1A—Tl1C—Tl1Bⁱ	19.99 (19)	As1^v—O4—Tl1C^xvii	131.11 (13)
Tl1A—Tl1C—Tl1Bⁱⁱ	19.99 (19)	Ga1^xviii—O4—Tl1C^xvii	93.57 (8)
Tl1Bⁱ—Tl1C—Tl1Bⁱⁱ	40.0 (4)	Tl1C^xx—O4—Tl1C^xvii	13.52 (16)
Tl1A—Tl1C—Tl1Cⁱ	30.0	Tl1B^xx—O4—Tl1C^xvii	11.37 (12)
Tl1Bⁱ—Tl1C—Tl1Cⁱ	10.01 (19)	Tl1A^xvii—O4—Tl1C^xvii	9.57 (10)
Tl1Bⁱⁱ—Tl1C—Tl1Cⁱ	50.00 (19)	Tl1B^xvii—O4—Tl1C^xvii	4.33 (9)
Tl1A—Tl1C—Tl1Cⁱⁱ	30.001 (5)	As1^v—O4—Tl1B^xxi	117.93 (8)
Tl1Bⁱ—Tl1C—Tl1Cⁱⁱ	50.00 (19)	Ga1^xviii—O4—Tl1B^xxi	103.39 (7)
Tl1Bⁱⁱ—Tl1C—Tl1Cⁱⁱ	10.01 (19)	Tl1C^xx—O4—Tl1B^xxi	5.57 (7)
Tl1Cⁱ—Tl1C—Tl1Cⁱⁱ	60.001 (5)	Tl1B^xx—O4—Tl1B^xxi	4.08 (6)
Tl1A—Tl1C—O2^iv	131.87 (13)	Tl1A^xvii—O4—Tl1B^xxi	4.01 (6)
Tl1Bⁱ—Tl1C—O2^iv	149.7 (2)	Tl1B^xvii—O4—Tl1B^xxi	9.04 (13)
Tl1Bⁱⁱ—Tl1C—O2^iv	113.0 (2)	Tl1C^xvii—O4—Tl1B^xxi	13.33 (14)
Tl1Cⁱ—Tl1C—O2^iv	157.37 (11)	As1^v—O4—Tl1C	57.11 (10)
Tl1Cⁱⁱ—Tl1C—O2^iv	103.48 (14)	Ga1^xviii—O4—Tl1C	69.38 (10)
Tl1A—Tl1C—O2ⁱ	131.87 (13)	Tl1C^xx—O4—Tl1C	132.52 (6)
Tl1Bⁱ—Tl1C—O2ⁱ	113.0 (2)	Tl1B^xx—O4—Tl1C	135.13 (5)
Tl1Bⁱⁱ—Tl1C—O2ⁱ	149.7 (2)	Tl1A^xvii—O4—Tl1C	137.61 (4)
Tl1Cⁱ—Tl1C—O2ⁱ	103.48 (13)	Tl1B^xvii—O4—Tl1C	140.03 (5)
Tl1Cⁱⁱ—Tl1C—O2ⁱ	157.37 (11)	Tl1C^xvii—O4—Tl1C	141.67 (5)
O2^iv—Tl1C—O2ⁱ	96.3 (3)	Tl1B^xxi—O4—Tl1C	137.05 (4)
Tl1A—Tl1C—O3	102.61 (15)	As1^v—O4—Tl1C^xxi	114.85 (9)
Tl1Bⁱ—Tl1C—O3	112.72 (18)	Ga1^xviii—O4—Tl1C^xxi	106.19 (8)
Tl1Bⁱⁱ—Tl1C—O3	91.37 (17)	Tl1C^xx—O4—Tl1C^xxi	7.53 (9)
Tl1Cⁱ—Tl1C—O3	116.99 (14)	Tl1B^xx—O4—Tl1C^xxi	6.86 (7)
Tl1Cⁱⁱ—Tl1C—O3	85.65 (15)	Tl1A^xvii—O4—Tl1C^xxi	7.13 (7)
O2^iv—Tl1C—O3	73.65 (11)	Tl1B^xvii—O4—Tl1C^xxi	12.10 (13)
O2ⁱ—Tl1C—O3	89.44 (14)	Tl1C^xvii—O4—Tl1C^xxi	16.34 (17)
Tl1A—Tl1C—O3^v	102.61 (15)	Tl1B^xxi—O4—Tl1C^xxi	3.13 (6)
Tl1Bⁱ—Tl1C—O3^v	91.37 (16)	Tl1C—O4—Tl1C^xxi	136.41 (4)
Tl1Bⁱⁱ—Tl1C—O3^v	112.72 (18)	As1^v—O4—Tl1B	53.77 (7)
Tl1Cⁱ—Tl1C—O3^v	85.65 (14)	Ga1^xviii—O4—Tl1B	72.86 (7)
Tl1Cⁱⁱ—Tl1C—O3^v	116.99 (13)	Tl1C^xx—O4—Tl1B	131.57 (7)
O2^iv—Tl1C—O3^v	89.44 (14)	Tl1B^xx—O4—Tl1B	134.21 (4)
O2ⁱ—Tl1C—O3^v	73.65 (11)	Tl1A^xvii—O4—Tl1B	136.72 (4)
O3—Tl1C—O3^v	154.8 (3)	Tl1B^xvii—O4—Tl1B	139.57 (6)
Tl1A—Tl1C—O3^iv	89.40 (15)	Tl1C^xvii—O4—Tl1B	141.61 (6)
Tl1Bⁱ—Tl1C—O3^iv	101.8 (2)	Tl1B^xxi—O4—Tl1B	135.80 (4)
Tl1Bⁱⁱ—Tl1C—O3^iv	77.01 (17)	Tl1C—O4—Tl1B	3.71 (8)
Tl1Cⁱ—Tl1C—O3^iv	107.76 (14)	Tl1C^xxi—O4—Tl1B	134.90 (4)
Tl1Cⁱⁱ—Tl1C—O3^iv	71.13 (14)	As1^v—O4—Tl1Cⁱ	44.77 (8)
O2^iv—Tl1C—O3^iv	49.88 (5)	Ga1^xviii—O4—Tl1Cⁱ	83.27 (9)
O2ⁱ—Tl1C—O3^iv	131.2 (2)	Tl1C^xx—O4—Tl1Cⁱ	124.50 (15)
O3—Tl1C—O3^iv	107.87 (7)	Tl1B^xx—O4—Tl1Cⁱ	127.13 (11)
O3^v—Tl1C—O3^iv	72.40 (6)	Tl1A^xvii—O4—Tl1Cⁱ	129.62 (9)
Tl1A—Tl1C—O3ⁱ	89.39 (15)	Tl1B^xvii—O4—Tl1Cⁱ	133.50 (7)
Tl1Bⁱ—Tl1C—O3ⁱ	77.01 (16)	Tl1C^xvii—O4—Tl1Cⁱ	136.55 (3)
Tl1Bⁱⁱ—Tl1C—O3ⁱ	101.8 (2)	Tl1B^xxi—O4—Tl1Cⁱ	127.83 (11)
Tl1Cⁱ—Tl1C—O3ⁱ	71.13 (14)	Tl1C—O4—Tl1Cⁱ	16.03 (19)
Tl1Cⁱⁱ—Tl1C—O3ⁱ	107.76 (13)	Tl1C^xxi—O4—Tl1Cⁱ	126.30 (13)
O2^iv—Tl1C—O3ⁱ	131.2 (2)	Tl1B—O4—Tl1Cⁱ	12.41 (14)

Symmetry codes: (i) −y, x−y, z; (ii) −x+y, −x, z; (iii) x−y, −y, −z+3/2; (iv) y, x, −z+3/2; (v) −x, −x+y, −z+3/2; (vi) −y, x−y−1, z; (vii) y, x−1, −z+3/2; (viii) −x+y+1, −x+1, z; (ix) x, y+1, z; (x) −y, x−y+1, z; (xi) x+1, y+1, z; (xii) x−y−1/3, x+1/3, −z+4/3; (xiii) y+2/3, −x+y+4/3, −z+4/3; (xiv) −x+2/3, −y+1/3, −z+4/3; (xv) x−1, y, z; (xvi) −y−1, x−y−1, z; (xvii) x+1, y, z; (xviii) x, y−1, z; (xix) x−1, y−1, z; (xx) −x+y+1, −x, z; (xxi) −y+1, x−y, z.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O3—H···O4^vii	0.87 (2)	1.94 (3)	2.728 (2)	150 (4)

Symmetry code: (vii) y, x−1, −z+3/2.

Comparison of unit-cell parameters (Å, Å³) for the six known isotypic compounds top

Compound	a	c	V
TlGa₂As(HAsO₄)₆	8.484 (1)	50.724 (11)	3161.9 (10)
RbGa₂As(HAsO₄)₆	8.491 (1)	50.697 (11)	3165.4 (10)
CsGa₂As(HAsO₄)₆	8.520 (1)	50.608 (11)	3181.4 (10)
RbAl₂As(HAsO₄)₆	8.410 (1)	50.287 (11)	3080.2 (10)
CsAl₂As(HAsO₄)₆	8.439 (1)	50.169 (11)	3094.2 (10)
CsFe₂As(HAsO₄)₆	8.582 (1)	50.942 (11)	3249.3 (10)

Hydrogen-bond geometry (Å, °) for CsAl₂As(HAsO₄)₆, CsGa₂As(HAsO₄)₆ and TlGa₂As(HAsO₄)₆ top

	D—H···A	D—H	H···A	D···A	D—H···A
CsAl₂As(HAsO₄)₆	O3—H···O4^xiv	0.875 (19)	1.94 (2)	2.7321 (18)	150 (3)
CsGa₂As(HAsO₄)₆	O3—H···O4^xiv	0.861 (18)	1.93 (2)	2.727 (2)	154 (3)
TlGa₂As(HAsO₄)₆	O3—H···O4^xiv	0.871 (19)	1.94 (3)	2.728 (2)	150 (4)

Symmetry code: (xiv) y, x - 1, -z + 3/2.

Comparison of selected bond lengths (Å) and BVSs^a for CsAl₂As(HAsO₄)₆, CsGa₂As(HAsO₄)₆ and TlGa₂As(HAsO₄)₆ top

	CsAl₂As(HAsO₄)₆	CsGa₂As(HAsO₄)₆	TlGa₂As(HAsO₄)₆
M⁺1A—O2 (6×)	3.4707 (12)	3.4719 (15)	3.4419 (15)
M⁺1A—O3 (6×)	3.4066 (16)	3.4829 (19)	3.4358 (19)
<M⁺1A—O>/BVS	3.439/0.75	3.477/0.68	3.439/0.46
M³⁺—O2 (3×)	1.8933 (13)	1.9612 (15)	1.9648 (14)
M³⁺—O4 (3×)	1.8963 (12)	1.9679 (15)	1.9609 (14)
<M³⁺—O>/BVS	1.895/3.07	1.965/3.09	1.963/3.11
^[6]As—O (6×)	1.8104 (11)	1.8109 (14)	1.8062 (14)
<^[6]As—O>/BVS	1.810/5.27	1.811/5.27	1.806/5.34
^[4]As—O1	1.7094 (12)	1.7089 (14)	1.7094 (14)
^[4]As—O2	1.6641 (11)	1.6646 (14)	1.6641 (14)
^[4]As—O4	1.6639 (12)	1.6670 (15)	1.6672 (14)
^[4]As—O3(H)	1.7108 (13)	1.7125 (17)	1.7115 (16)
<^[4]As—O>/BVS	1.687/5.00	1.688/4.98	1.688/4.99

Note: (a) Gagné & Hawthorne (2015).

Funding information

Funding for this research was provided by: Doc fForte Fellowship of the Austrian Academy of Sciences to K. Schwendtner. The authors acknowledge the TU Wien University Library for financial support through its Open Access Funding Program.

References

Boughzala, H. & Jouini, T. (1992). C. R. Acad. Sci. II, 314, 1419–1422. CAS Google Scholar
Brandenburg, K. (2005). DIAMOND. Bonn, Germany. Google Scholar
Chouchene, S., Jaouadi, K., Mhiri, T. & Zouari, N. (2017). Solid State Ionics, 301, 78–85. Web of Science CrossRef CAS Google Scholar
FIZ (2018). Inorganic Crystal Structure Database. Version build, 20180504–0745, 2018.1. Fachinformationszentrum Karlsruhe, 76344 Eggenstein-Leopoldshafen, Germany. Google Scholar
Gagné, O. C. & Hawthorne, F. C. (2015). Acta Cryst. B71, 562–578. Web of Science CrossRef IUCr Journals Google Scholar
Gagné, O. C. & Hawthorne, F. C. (2016). Acta Cryst. B72, 602–625. Web of Science CrossRef IUCr Journals Google Scholar
Gagné, O. C. & Hawthorne, F. C. (2018). Acta Cryst. B74, 63–78. Web of Science CrossRef IUCr Journals Google Scholar
Lesage, J., Adam, L., Guesdon, A. & Raveau, B. (2007). J. Solid State Chem. 180, 1799–1808. Web of Science CrossRef CAS Google Scholar
Lii, K.-H. & Wu, L.-S. (1994). J. Chem. Soc. A, 10, 1577–1580. Google Scholar
Lin, K.-J. & Lii, K.-H. (1996). Chem. Commun. pp. 1137–1138. CrossRef Google Scholar
Masquelier, C., Padhi, A. K., Nanjundaswamy, K. S., Okada, S. & Goodenough, J. B. (1996). Proceedings of the 37th Power Sources Conference, June 17–20, 1996, pp. 188–191. Cherry Hill, New Jersey. Fort Monmouth, NJ: US Army Research Laboratory. Google Scholar
Nonius, B. V. (2003). COLLECT. Nonius BV, Delft, The Netherlands. Google Scholar
Otwinowski, Z., Borek, D., Majewski, W. & Minor, W. (2003). Acta Cryst. A59, 228–234. Web of Science CrossRef CAS IUCr Journals Google Scholar
Ouerfelli, N., Guesmi, A., Molinié, P., Mazza, D., Zid, M. F. & Driss, A. (2007). J. Solid State Chem. 180, 2942–2949. Web of Science CrossRef CAS Google Scholar
Ren, J., Ma, Z., He, C., Sa, R., Li, Q. & Wu, K. (2015). Comput. Mater. Sci. 106, 1–4. Web of Science CrossRef CAS Google Scholar
Schwendtner, K. (2006). J. Alloys Compd. 421, 57–63. Web of Science CrossRef CAS Google Scholar
Schwendtner, K. (2008). PhD thesis, Universität Wien, Austria. Google Scholar
Schwendtner, K. & Kolitsch, U. (2004). Acta Cryst. C60, i79–i83. Web of Science CrossRef CAS IUCr Journals Google Scholar
Schwendtner, K. & Kolitsch, U. (2005). Acta Cryst. C61, i90–i93. Web of Science CrossRef CAS IUCr Journals Google Scholar
Schwendtner, K. & Kolitsch, U. (2007a). Acta Cryst. B63, 205–215. Web of Science CrossRef IUCr Journals Google Scholar
Schwendtner, K. & Kolitsch, U. (2007b). Acta Cryst. C63, i17–i20. Web of Science CrossRef IUCr Journals Google Scholar
Schwendtner, K. & Kolitsch, U. (2007c). Eur. J. Mineral. 19, 399–409. Web of Science CrossRef CAS Google Scholar
Schwendtner, K. & Kolitsch, U. (2017a). Acta Cryst. C73, 600–608. Web of Science CSD CrossRef IUCr Journals Google Scholar
Schwendtner, K. & Kolitsch, U. (2017b). Acta Cryst. E73, 1580–1586. CrossRef IUCr Journals Google Scholar
Schwendtner, K. & Kolitsch, U. (2018a). Acta Cryst. C74, 721–727. CrossRef IUCr Journals Google Scholar
Schwendtner, K. & Kolitsch, U. (2018b). Acta Cryst. E74, 766–771. CrossRef IUCr Journals Google Scholar
Schwendtner, K. & Kolitsch, U. (2018c). Acta Cryst. E74. Submitted (Co-editor code ff2155). CrossRef IUCr Journals Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
Sheldrick, G. M. (2015). Acta Cryst. C71, 3–8. Web of Science CrossRef IUCr Journals Google Scholar
Sun, Y., Yang, Z., Hou, D. & Pan, S. (2017). RSC Adv. 7, 2804–2809. Web of Science CrossRef CAS Google Scholar
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920–925. Web of Science CrossRef CAS IUCr Journals Google Scholar
Yakubovich, O. V. (1993). Kristallografiya, 38, 43–48. CAS Google Scholar

This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.

CRYSTALLOGRAPHIC
COMMUNICATIONS

ISSN: 2056-9890

Volume 74| Part 8| August 2018| Pages 1163-1167

https://doi.org/10.1107/S2056989018010721

Open

access

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Plain Text
		Text

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Plain Text
		Text

Search IUCr Journals		doi		Advanced search
Author		volume	page

research communications\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)