cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1264904
title: Materials Data on Ta3Sb by Materials Project

description: Ta3Sb crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ta is bonded in a 6-coordinate geometry to two equivalent Ta and four equivalent Sb atoms. Both Ta–Ta bond lengths are 2.65 Å. All Ta–Sb bond lengths are 2.96 Å. Sb is bonded to twelve equivalent Ta atoms to form a mixture of edge and face-sharing SbTa12 cuboctahedra.
DOI: 10.17188/1264905
title: Materials Data on SmCo3B2 by Materials Project

description: SmCo3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Sm–B bond lengths are 2.92 Å. Co1+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.10 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Sm3+ and six equivalent Co1+ atoms.
DOI: 10.17188/1264906
title: Materials Data on K3As11 by Materials Project

description: K3As11 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven As+0.27- atoms. There are a spread of K–As bond distances ranging from 3.38–3.77 Å. In the second K1+ site, K1+ is bonded to seven As+0.27- atoms to form KAs7 pentagonal bipyramids that share corners with four equivalent AsK2As3 square pyramids, corners with eight AsKAs3 tetrahedra, and corners with four equivalent AsK2As3 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.46–3.71 Å. There are six inequivalent As+0.27- sites. In the first As+0.27- site, As+0.27- is bonded to two equivalent K1+ and three As+0.27- atoms to form AsK2As3 trigonal bipyramids that share corners with two equivalent KAs7 pentagonal bipyramids, corners with four equivalent AsK2As3 square pyramids, corners with four AsKAs3 tetrahedra, and corners with four AsK2As3 trigonal bipyramids. There are a spread of As–As bond distances ranging from 2.43–2.50 Å. In the second As+0.27- site, As+0.27- is bonded to one K1+ and three As+0.27- atoms to form AsKAs3 tetrahedra that share a cornercorner with one KAs7 pentagonal bipyramid, corners with three equivalent AsK2As3 square pyramids, corners with two AsKAs3 tetrahedra, and corners with three AsK2As3 trigonal bipyramids. There are one shorter (2.50 Å) and one longer (2.51 Å) As–As bond lengths. In the third As+0.27- site, As+0.27- is bonded in a 5-coordinate geometry to three K1+ and two As+0.27- atoms. The As–As bond length is 2.43 Å. In the fourth As+0.27- site, As+0.27- is bonded to two K1+ and three As+0.27- atoms to form distorted AsK2As3 square pyramids that share corners with two equivalent KAs7 pentagonal bipyramids, a cornercorner with one AsK2As3 square pyramid, corners with five AsKAs3 tetrahedra, corners with five AsK2As3 trigonal bipyramids, and an edgeedge with one AsK3As2 trigonal bipyramid. The As–As bond length is 2.48 Å. In the fifth As+0.27- site, As+0.27- is bonded to three K1+ and two equivalent As+0.27- atoms to form AsK3As2 trigonal bipyramids that share corners with two equivalent AsK2As3 square pyramids, corners with six AsKAs3 tetrahedra, corners with four equivalent AsK2As3 trigonal bipyramids, and edges with two equivalent AsK2As3 square pyramids. Both As–As bond lengths are 2.43 Å. In the sixth As+0.27- site, As+0.27- is bonded to one K1+ and three As+0.27- atoms to form AsKAs3 tetrahedra that share corners with three equivalent KAs7 pentagonal bipyramids, corners with two equivalent AsK2As3 square pyramids, corners with two AsKAs3 tetrahedra, and corners with four AsK2As3 trigonal bipyramids.
DOI: 10.17188/1264907
title: Materials Data on LiInI4 by Materials Project

description: LiInI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six I1- atoms to form LiI6 octahedra that share corners with two equivalent LiI6 octahedra, corners with two equivalent InI4 tetrahedra, an edgeedge with one LiI6 octahedra, and edges with two equivalent InI4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Li–I bond distances ranging from 2.90–3.30 Å. In3+ is bonded to four I1- atoms to form InI4 tetrahedra that share corners with two equivalent LiI6 octahedra and edges with two equivalent LiI6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of In–I bond distances ranging from 2.74–2.80 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to one Li1+ and one In3+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one In3+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one In3+ atom. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to one Li1+ and one In3+ atom.
DOI: 10.17188/1264910
title: Materials Data on CsH5O3 by Materials Project

description: CsH5O3 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of two CsH5O3 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one O2- atom. The Cs–O bond length is 2.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one H1+ and three O2- atoms. The Cs–H bond length is 3.10 Å. There are a spread of Cs–O bond distances ranging from 3.23–3.38 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms.
DOI: 10.17188/1264911
title: Materials Data on Li2Ni12P7 by Materials Project

description: Li2Ni12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. All Li–P bond lengths are 2.76 Å. In the second Li1+ site, Li1+ is bonded to six equivalent P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three equivalent NiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. All Li–P bond lengths are 2.73 Å. There are four inequivalent Ni+1.58+ sites. In the first Ni+1.58+ site, Ni+1.58+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.18–2.31 Å. In the second Ni+1.58+ site, Ni+1.58+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LiP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.17–2.27 Å. In the third Ni+1.58+ site, Ni+1.58+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are one shorter (2.20 Å) and three longer (2.28 Å) Ni–P bond lengths. In the fourth Ni+1.58+ site, Ni+1.58+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four LiP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.52 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to nine Ni+1.58+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Li1+ and seven Ni+1.58+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Li1+ and seven Ni+1.58+ atoms.
DOI: 10.17188/1264912
title: Materials Data on TiI4 by Materials Project

description: TiI4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two TiI4 ribbons oriented in the (0, 0, 1) direction. Ti4+ is bonded to six I1- atoms to form edge-sharing TiI6 octahedra. There are a spread of Ti–I bond distances ranging from 2.60–2.97 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ti4+ atom. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Ti4+ atoms.
DOI: 10.17188/1264913
title: Materials Data on Cs3Sb2I9 by Materials Project

description: Cs3Sb2I9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with six equivalent SbI6 octahedra. There are six shorter (4.34 Å) and six longer (4.39 Å) Cs–I bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve CsI12 cuboctahedra, faces with six CsI12 cuboctahedra, and faces with five equivalent SbI6 octahedra. There are a spread of Cs–I bond distances ranging from 4.27–4.35 Å. Sb3+ is bonded to six I1- atoms to form SbI6 octahedra that share corners with three equivalent SbI6 octahedra and faces with eight CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.92 Å) and three longer (3.18 Å) Sb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to four Cs1+ and two equivalent Sb3+ atoms to form a mixture of distorted face and corner-sharing ICs4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom.
DOI: 10.17188/1264914
title: Materials Data on ScH13Cl2O7 by Materials Project

description: ScH11O6H2OCl2 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules, four water molecules, and two ScH11O6 clusters. In each ScH11O6 cluster, Sc3+ is bonded to seven O2- atoms to form distorted edge-sharing ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.08–2.23 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sc3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms.
DOI: 10.5285/b05fad6f-3d2a-6c0c-e053-6c86abc0d848
title: A time series of current measurements from a bottom-mounted, upward looking, moored Acoustic Doppler Current Profiler in Ryder Bay, West Antarctic Peninsula from 2016-2017.

description: This is a dataset of velocity (eastward, northward and vertical components) from a year-long deployment of an upward looking moored Acoustic Doppler Current Profiler (ADCP) at Ryder Bay, West Antarctic Peninsula from January 2016 to January 2017. Data were collected in 16 metre bins between 451 metres and the surface, in a water depth of 494 metres. The aim of the experiment was to collect fine scale velocity information to support dissipation estimates made elsewhere within the NERC Discovery Science project 'What controls the influx and mixing of warm waters onto the polar ocean shelves?' (grant reference NE/L011166/1) led by Dr Alexander Brearley.
DOI: 10.17188/1264915
title: Materials Data on SbAsPd5 by Materials Project

description: Pd5SbAs crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to four equivalent Pd, two equivalent Sb, and two equivalent As atoms. All Pd–Pd bond lengths are 2.90 Å. Both Pd–Sb bond lengths are 2.97 Å. Both Pd–As bond lengths are 2.46 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to six equivalent Pd and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.73 Å. Sb is bonded to twelve Pd atoms to form SbPd12 cuboctahedra that share edges with six equivalent AsPd6 octahedra and faces with six equivalent SbPd12 cuboctahedra. As is bonded to six equivalent Pd atoms to form AsPd6 octahedra that share corners with six equivalent AsPd6 octahedra and edges with six equivalent SbPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 54°.
DOI: 10.17188/1264916
title: Materials Data on MnCr2O4 (SG:227) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1264917
title: Materials Data on CsTmP4(H2O3)6 by Materials Project

description: CsTmP4(H2O3)6 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CsTmP4(H2O3)6 sheets oriented in the (0, 1, 0) direction. Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.10 Å) and two longer (3.16 Å) Cs–O bond lengths. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.30–2.38 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Tm3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Tm3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Tm3+, and one P5+ atom.
DOI: 10.17188/1264918
title: Materials Data on Ca3SiH30CSO25 by Materials Project

description: Ca3SiCH30O21SO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of two sulfuric acid molecules and one Ca3SiCH30O21 framework. In the Ca3SiCH30O21 framework, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.59 Å. Si4+ is bonded in an octahedral geometry to six O2- atoms. All Si–O bond lengths are 1.80 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one C4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Si4+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.
DOI: 10.17188/1264921
title: Materials Data on Te7As5I by Materials Project

description: As5Te7I is Krennerite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one As5Te7I sheet oriented in the (0, 0, 1) direction. there are five inequivalent As+1.80+ sites. In the first As+1.80+ site, As+1.80+ is bonded in a 3-coordinate geometry to two equivalent Te+1.14- and one I1- atom. Both As–Te bond lengths are 2.73 Å. The As–I bond length is 2.72 Å. In the second As+1.80+ site, As+1.80+ is bonded to four Te+1.14- and two equivalent I1- atoms to form distorted edge-sharing AsTe4I2 octahedra. There are a spread of As–Te bond distances ranging from 2.69–3.38 Å. Both As–I bond lengths are 3.36 Å. In the third As+1.80+ site, As+1.80+ is bonded to six Te+1.14- atoms to form edge-sharing AsTe6 octahedra. There are a spread of As–Te bond distances ranging from 2.79–2.99 Å. In the fourth As+1.80+ site, As+1.80+ is bonded to six Te+1.14- atoms to form edge-sharing AsTe6 octahedra. There are a spread of As–Te bond distances ranging from 2.74–3.12 Å. In the fifth As+1.80+ site, As+1.80+ is bonded in a 5-coordinate geometry to three Te+1.14- atoms. There are one shorter (2.67 Å) and two longer (2.73 Å) As–Te bond lengths. There are seven inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the second Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the third Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the fourth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the fifth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the sixth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the seventh Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to three As+1.80+ and one I1- atom. The Te–I bond length is 3.86 Å. I1- is bonded in a distorted single-bond geometry to three As+1.80+ and one Te+1.14- atom.