cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277613
title: Materials Data on Cs2Li3I5 by Materials Project

description: Cs2Li3I5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.44 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.88–4.41 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four I1- atoms to form LiI4 tetrahedra that share corners with three LiI4 tetrahedra and edges with two equivalent LiI6 octahedra. There are a spread of Li–I bond distances ranging from 2.74–2.79 Å. In the second Li1+ site, Li1+ is bonded to six I1- atoms to form LiI6 octahedra that share edges with two equivalent LiI6 octahedra and edges with four LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 3.11–3.21 Å. In the third Li1+ site, Li1+ is bonded to four I1- atoms to form LiI4 tetrahedra that share corners with three LiI4 tetrahedra and edges with two equivalent LiI6 octahedra. There are one shorter (2.74 Å) and three longer (2.78 Å) Li–I bond lengths. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three Cs1+ and three Li1+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to three Cs1+ and three Li1+ atoms. In the third I1- site, I1- is bonded in a 6-coordinate geometry to three Cs1+ and three Li1+ atoms. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to three Cs1+ and three Li1+ atoms. In the fifth I1- site, I1- is bonded in a distorted linear geometry to four Cs1+ and two Li1+ atoms.
DOI: 10.17188/1277614
title: Materials Data on Rb2ZnCl4 by Materials Project

description: Rb2ZnCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.32–3.76 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.37–3.92 Å. Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.27–2.30 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Rb1+ and one Zn2+ atom.
DOI: 10.17188/1277615
title: Materials Data on As(CN)3 by Materials Project

description: As(CN)3 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of four arsenic cyanide molecules. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one As3- and one N3- atom. The C–As bond length is 1.95 Å. The C–N bond length is 1.17 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one As3- and one N3- atom. The C–As bond length is 1.93 Å. The C–N bond length is 1.17 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one As3- and one N3- atom. The C–As bond length is 1.95 Å. The C–N bond length is 1.17 Å. As3- is bonded in a distorted T-shaped geometry to three C4+ atoms. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the third N3- site, N3- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1277616
title: Materials Data on NbNi2BO6 (SG:62) 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: 10.17188/1277617
title: Materials Data on Eu3As4 by Materials Project

description: Eu3As4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to eight As+1.50- atoms to form corner-sharing EuAs8 hexagonal bipyramids. There are a spread of Eu–As bond distances ranging from 3.09–3.22 Å. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight As+1.50- atoms. There are a spread of Eu–As bond distances ranging from 3.07–3.18 Å. In the third Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight As+1.50- atoms. There are a spread of Eu–As bond distances ranging from 3.06–3.20 Å. In the fourth Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight As+1.50- atoms. There are a spread of Eu–As bond distances ranging from 3.08–3.23 Å. In the fifth Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight As+1.50- atoms. There are a spread of Eu–As bond distances ranging from 3.06–3.19 Å. In the sixth Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight As+1.50- atoms. There are a spread of Eu–As bond distances ranging from 3.07–3.20 Å. There are eight inequivalent As+1.50- sites. In the first As+1.50- site, As+1.50- is bonded in a 8-coordinate geometry to six Eu2+ and two As+1.50- atoms. There are one shorter (2.47 Å) and one longer (2.61 Å) As–As bond lengths. In the second As+1.50- site, As+1.50- is bonded in a 7-coordinate geometry to six Eu2+ and one As+1.50- atom. The As–As bond length is 2.54 Å. In the third As+1.50- site, As+1.50- is bonded in a 8-coordinate geometry to six Eu2+ and two As+1.50- atoms. There are one shorter (2.45 Å) and one longer (2.59 Å) As–As bond lengths. In the fourth As+1.50- site, As+1.50- is bonded in a 7-coordinate geometry to six Eu2+ and one As+1.50- atom. In the fifth As+1.50- site, As+1.50- is bonded in a 7-coordinate geometry to six Eu2+ and one As+1.50- atom. The As–As bond length is 2.54 Å. In the sixth As+1.50- site, As+1.50- is bonded in a 8-coordinate geometry to six Eu2+ and two As+1.50- atoms. In the seventh As+1.50- site, As+1.50- is bonded in a 8-coordinate geometry to six Eu2+ and two As+1.50- atoms. In the eighth As+1.50- site, As+1.50- is bonded in a 7-coordinate geometry to six Eu2+ and one As+1.50- atom.
DOI: 10.17188/1277618
title: Materials Data on ZrFeF6 (SG:148) 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: 10.17188/1277619
title: Materials Data on NbFeO4 (SG:13) 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: 10.17188/1277620
title: Materials Data on OsC3IO3 by Materials Project

description: IOs(CO)3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of twelve formaldehyde molecules and two IOs clusters. In each IOs cluster, Os3+ is bonded in a 2-coordinate geometry to two I1- atoms. There are one shorter (2.78 Å) and one longer (2.80 Å) Os–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to two equivalent Os3+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Os3+ atoms.
DOI: 10.17188/1277621
title: Materials Data on CuAgPO4 by Materials Project

description: AgCuPO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.34–2.87 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five equivalent PO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.19 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ag1+, two equivalent Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ag1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ag1+ and one P5+ atom.
DOI: 10.17188/1277625
title: Materials Data on CuN6 by Materials Project

description: CuN6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded to six N+0.33- atoms to form distorted edge-sharing CuN6 octahedra. There are a spread of Cu–N bond distances ranging from 2.01–2.75 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.16 Å) and one longer (1.23 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to one Cu2+ and one N+0.33- atom. The N–N bond length is 1.16 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one N+0.33- atom. The N–N bond length is 1.22 Å. In the fourth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three equivalent Cu2+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms.
DOI: 10.17188/1277626
title: Materials Data on NbSNCl6 by Materials Project

description: NbCl5NSCl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four niobium(v) chloride molecules and four NSCl clusters. In each NSCl cluster, N3+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.46 Å. S2- is bonded in a distorted bent 120 degrees geometry to one N3+ and one Cl1- atom. The S–Cl bond length is 2.14 Å. Cl1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1277627
title: Materials Data on La3Co29(Si2B5)2 by Materials Project

description: La3Co29Si4B10 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one La3Co28(B5Si2)2 framework. In the La3Co28(B5Si2)2 framework, there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All La–Si bond lengths are 3.22 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All La–Si bond lengths are 3.26 Å. There are six inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are two shorter (2.06 Å) and one longer (2.12 Å) Co–B bond lengths. The Co–Si bond length is 2.35 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.06–2.12 Å. The Co–Si bond length is 2.37 Å. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.11 Å) and two longer (2.13 Å) Co–B bond lengths. The Co–Si bond length is 2.58 Å. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are a spread of Co–B bond distances ranging from 2.08–2.12 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.91 Å. There are one shorter (2.39 Å) and two longer (2.43 Å) Co–Si bond lengths. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a distorted bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. Both Co–B bond lengths are 2.14 Å. Both Co–Si bond lengths are 2.71 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.04 Å. In the second B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.00 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. Si4- is bonded to three La3+ and nine Co+1.28+ atoms to form a mixture of distorted corner, edge, and face-sharing SiLa3Co9 cuboctahedra.
DOI: 10.17188/1277629
title: Materials Data on Ba2GdSbO6 by Materials Project

description: Ba2GdSbO6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four antimony molecules, four gadolinium molecules, and one BaO3 framework. In the BaO3 framework, Ba2+ is bonded to six equivalent O2- atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.30 Å. O2- is bonded in a linear geometry to two equivalent Ba2+ atoms.
DOI: 10.17188/1277631
title: Materials Data on Pb2O3 by Materials Project

description: Pb2O3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Pb2O3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Pb–O bond distances ranging from 2.03–2.46 Å. In the second Pb3+ site, Pb3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb3+ atoms. In the second O2- site, O2- is bonded to five Pb3+ atoms to form a mixture of corner and edge-sharing OPb5 square pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Pb3+ atoms.
DOI: 10.17188/1277632
title: Materials Data on PaCl2O by Materials Project

description: PaOCl2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Pa4+ sites. In the first Pa4+ site, Pa4+ is bonded in a 7-coordinate geometry to three O2- and four Cl1- atoms. There are two shorter (2.23 Å) and one longer (2.26 Å) Pa–O bond lengths. There are two shorter (2.79 Å) and two longer (2.81 Å) Pa–Cl bond lengths. In the second Pa4+ site, Pa4+ is bonded in a 9-coordinate geometry to four O2- and five Cl1- atoms. There are a spread of Pa–O bond distances ranging from 2.29–2.41 Å. There are a spread of Pa–Cl bond distances ranging from 2.84–3.06 Å. In the third Pa4+ site, Pa4+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are two shorter (2.16 Å) and one longer (2.34 Å) Pa–O bond lengths. There are a spread of Pa–Cl bond distances ranging from 2.78–3.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pa4+ atoms to form distorted corner-sharing OPa4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pa4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pa4+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Pa4+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Pa4+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pa4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Pa4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Pa4+ atoms. In the sixth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Pa4+ atoms.
DOI: 10.17188/1277633
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.37 Å) Zn–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths. In the second S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.38 Å. In the sixth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths. In the seventh S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths.
DOI: 10.17188/1277634
title: Materials Data on NaHgCl3 by Materials Project

description: NaHgCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.77–3.46 Å. Hg2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.39–3.41 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Na1+ and one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and three equivalent Hg2+ atoms.
DOI: 10.17188/1277635
title: Materials Data on CsGaCl4 by Materials Project

description: CsGaCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.65–4.04 Å. Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.22 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cs1+ and one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ga3+ atom.
DOI: 10.17188/1277636
title: Materials Data on EuSnPt by Materials Project

description: EuPtSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu is bonded in a 1-coordinate geometry to five equivalent Pt and six equivalent Sn atoms. There are a spread of Eu–Pt bond distances ranging from 3.12–3.41 Å. There are a spread of Eu–Sn bond distances ranging from 3.34–3.48 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Eu and four equivalent Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.76–2.82 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Eu and four equivalent Pt atoms.
DOI: 10.17188/1277638
title: Materials Data on Ti(AlBr4)2 by Materials Project

description: Ti(AlBr4)2 crystallizes in the orthorhombic Pnn2 space group. The structure is one-dimensional and consists of two Ti(AlBr4)2 ribbons oriented in the (1, 0, 0) direction. Ti2+ is bonded to six Br1- atoms to form TiBr6 octahedra that share corners with two equivalent AlBr4 tetrahedra and edges with two equivalent AlBr4 tetrahedra. There are four shorter (2.70 Å) and two longer (2.73 Å) Ti–Br bond lengths. Al3+ is bonded to four Br1- atoms to form AlBr4 tetrahedra that share a cornercorner with one TiBr6 octahedra and an edgeedge with one TiBr6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–Br bond distances ranging from 2.27–2.37 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Ti2+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to one Ti2+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to one Ti2+ and one Al3+ atom.
DOI: 10.17188/1277639
title: Materials Data on Cs2SnCl6 by Materials Project

description: Cs2SnCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent SnCl6 octahedra. All Cs–Cl bond lengths are 3.78 Å. Sn4+ is bonded to six equivalent Cl1- atoms to form SnCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Sn–Cl bond lengths are 2.48 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Sn4+ atom.