cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202139
title: Materials Data on Lu(BRh)4 by Materials Project

description: Lu(RhB)4 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Lu–Rh bond distances ranging from 2.95–3.19 Å. There are a spread of Lu–B bond distances ranging from 2.97–3.18 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Lu–Rh bond distances ranging from 2.88–3.25 Å. There are a spread of Lu–B bond distances ranging from 2.95–3.27 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to three Lu and five B atoms. There are a spread of Rh–B bond distances ranging from 2.16–2.27 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to three equivalent Lu and five B atoms. There are a spread of Rh–B bond distances ranging from 2.17–2.26 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to three Lu and five B atoms. There are a spread of Rh–B bond distances ranging from 2.18–2.24 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Lu, five Rh, and one B atom. The B–B bond length is 1.77 Å. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Lu, five Rh, and one B atom. The B–B bond length is 1.76 Å. In the third B site, B is bonded in a 6-coordinate geometry to three Lu, five Rh, and one B atom.
DOI: 10.17188/1202140
title: Materials Data on Rb3Mn2Br7 by Materials Project

description: Rb3Mn2Br7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.47–3.84 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with four equivalent RbBr12 cuboctahedra, faces with four equivalent RbBr12 cuboctahedra, and faces with eight equivalent MnBr6 octahedra. There are eight shorter (3.80 Å) and four longer (3.82 Å) Rb–Br bond lengths. Mn2+ is bonded to six Br1- atoms to form MnBr6 octahedra that share corners with five equivalent MnBr6 octahedra and faces with four equivalent RbBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mn–Br bond distances ranging from 2.63–2.78 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Rb1+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second Br1- site, Br1- is bonded to five equivalent Rb1+ and one Mn2+ atom to form distorted BrRb5Mn octahedra that share corners with sixteen BrRb4Mn2 octahedra, edges with eight equivalent BrRb5Mn octahedra, and faces with four equivalent BrRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 11–53°. In the third Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1202141
title: Materials Data on H6OF4 by Materials Project

description: H6OF4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one H6OF4 ribbon oriented in the (-1, 0, 1) direction. there are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.54 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.48 Å. In the third H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.49 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.41 Å) H–F bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.04 Å) and one longer (1.30 Å) H–F bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.02 Å) and one longer (1.36 Å) H–F bond length. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three H1+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms.
DOI: 10.17188/1202142
title: Materials Data on As2(SO4)3 by Materials Project

description: As2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two As2(SO4)3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.87 Å) and one longer (1.91 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.85–1.90 Å. There are three inequivalent S+4.67+ sites. In the first S+4.67+ site, S+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.58 Å. In the second S+4.67+ site, S+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.59 Å. In the third S+4.67+ site, S+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one S+4.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one S+4.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one S+4.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one S+4.67+ atom.
DOI: 10.17188/1202143
title: Materials Data on Ca(Cu2As)2 by Materials Project

description: Ca(Cu2As)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent As3- atoms to form edge-sharing CaAs6 octahedra. All Ca–As bond lengths are 3.01 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted single-bond geometry to four equivalent As3- atoms. There are one shorter (2.46 Å) and three longer (2.81 Å) Cu–As bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.46 Å. As3- is bonded in a 10-coordinate geometry to three equivalent Ca2+ and seven Cu1+ atoms.
DOI: 10.17188/1202144
title: Materials Data on BaHgS2 by Materials Project

description: BaHgS2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.22–3.39 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.26–3.36 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are two shorter (2.38 Å) and three longer (3.33 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Hg–S bond distances ranging from 2.50–3.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Hg2+ atoms. In the second S2- site, S2- is bonded to two Ba2+ and four Hg2+ atoms to form distorted SBa2Hg4 octahedra that share corners with four equivalent SBa4Hg2 octahedra and edges with four SBa2Hg4 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and two Hg2+ atoms. In the fourth S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Hg2+ atoms to form distorted SBa4Hg2 octahedra that share corners with eight SBa2Hg4 octahedra, edges with four SBa2Hg4 octahedra, and faces with two equivalent SBa4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 42–57°.
DOI: 10.17188/1202145
title: Materials Data on CeCu2 by Materials Project

description: CeCu2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to twelve equivalent Cu atoms. There are a spread of Ce–Cu bond distances ranging from 2.99–3.09 Å. Cu is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.85 Å.
DOI: 10.17188/1202146
title: Materials Data on Tl2Sn2S3 by Materials Project

description: Tl2Sn2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.00–3.34 Å. Sn2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.56–3.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tl1+ and four equivalent Sn2+ atoms to form STl2Sn4 octahedra that share corners with six equivalent STl3Sn2 trigonal bipyramids, edges with two equivalent STl2Sn4 octahedra, and edges with four equivalent STl3Sn2 trigonal bipyramids. In the second S2- site, S2- is bonded to three equivalent Tl1+ and two equivalent Sn2+ atoms to form distorted STl3Sn2 trigonal bipyramids that share corners with three equivalent STl2Sn4 octahedra, corners with two equivalent STl3Sn2 trigonal bipyramids, edges with two equivalent STl2Sn4 octahedra, and edges with three equivalent STl3Sn2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–84°.
DOI: 10.17188/1202147
title: Materials Data on ReNF6 by Materials Project

description: ReNF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ReNF6 clusters. Re3+ is bonded in a distorted octahedral geometry to one N3+ and five F1- atoms. The Re–N bond length is 1.74 Å. There is four shorter (1.88 Å) and one longer (1.91 Å) Re–F bond length. N3+ is bonded in a distorted linear geometry to one Re3+ and one F1- atom. The N–F bond length is 1.29 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one N3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom.
DOI: 10.17188/1202148
title: Materials Data on MnI2 by Materials Project

description: MnI2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one MnI2 sheet oriented in the (0, 0, 1) direction. Mn2+ is bonded to six equivalent I1- atoms to form edge-sharing MnI6 octahedra. All Mn–I bond lengths are 2.92 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Mn2+ atoms.
DOI: 10.17188/1202149
title: Materials Data on H5BrO2 by Materials Project

description: (H2O)2HBr crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 0.99 Å. The H–Br bond length is 2.30 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.00 Å. The H–Br bond length is 2.26 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.20 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.26 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.00 Å. The H–Br bond length is 2.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. Br1- is bonded in a 4-coordinate geometry to four H1+ atoms.
DOI: 10.17188/1202150
title: Materials Data on H2O2 by Materials Project

description: H2O2 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of eight water molecules. H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. O is bonded in a distorted single-bond geometry to one H atom.
DOI: 10.17188/1202153
title: Materials Data on Be(H2N)2 by Materials Project

description: Be(NH2)2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of two Be(NH2)2 frameworks. Be2+ is bonded to four N3- atoms to form corner-sharing BeN4 tetrahedra. There are a spread of Be–N bond distances ranging from 1.74–1.79 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Be2+ and two H1+ atoms to form corner-sharing NBe2H2 tetrahedra. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded to two equivalent Be2+ and two equivalent H1+ atoms to form corner-sharing NBe2H2 tetrahedra. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded to two equivalent Be2+ and two equivalent H1+ atoms to form distorted corner-sharing NBe2H2 tetrahedra. Both N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1202154
title: Materials Data on NbCrSe5 by Materials Project

description: NbCrSe5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NbCrSe5 sheet oriented in the (1, 0, 0) direction. Nb5+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nb–Se bond distances ranging from 2.67–2.77 Å. Cr5+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.47–2.56 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Nb5+ and one Cr5+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Cr5+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Cr5+ atoms.
DOI: 10.17188/1202155
title: Materials Data on HfRu by Materials Project

description: HfRu is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Hf–Ru bond lengths are 2.81 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1202156
title: Materials Data on AlCuCl4 by Materials Project

description: CuAlCl4 crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Cl1- atoms to form CuCl4 tetrahedra that share corners with four equivalent AlCl4 tetrahedra. All Cu–Cl bond lengths are 2.35 Å. Al3+ is bonded to four equivalent Cl1- atoms to form AlCl4 tetrahedra that share corners with four equivalent CuCl4 tetrahedra. All Al–Cl bond lengths are 2.17 Å. Cl1- is bonded in a bent 120 degrees geometry to one Cu1+ and one Al3+ atom.
DOI: 10.17188/1202157
title: Materials Data on Sr5(Br4Cl)2 by Materials Project

description: Sr5(Br4Cl)2 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.16 Å) and four longer (3.18 Å) Sr–Br bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six Br1- and two Cl1- atoms. There are a spread of Sr–Br bond distances ranging from 3.12–3.52 Å. There are one shorter (3.02 Å) and one longer (3.04 Å) Sr–Cl bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Sr2+ atoms to form distorted BrSr4 trigonal pyramids that share corners with four ClSr4 tetrahedra, corners with three equivalent BrSr4 trigonal pyramids, an edgeedge with one ClSr4 tetrahedra, and edges with three equivalent BrSr4 trigonal pyramids. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Sr2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Sr2+ atoms to form ClSr4 tetrahedra that share corners with twelve equivalent BrSr4 trigonal pyramids and edges with two equivalent ClSr4 tetrahedra. In the second Cl1- site, Cl1- is bonded to four equivalent Sr2+ atoms to form ClSr4 tetrahedra that share corners with four equivalent BrSr4 trigonal pyramids, edges with two equivalent ClSr4 tetrahedra, and edges with four equivalent BrSr4 trigonal pyramids.
DOI: 10.17188/1202158
title: Materials Data on Na6CdCl8 by Materials Project

description: Na6CdCl8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent NaCl6 octahedra, edges with two equivalent CdCl6 octahedra, and edges with eight equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. All Na–Cl bond lengths are 2.85 Å. Cd2+ is bonded to six equivalent Cl1- atoms to form CdCl6 octahedra that share edges with twelve equivalent NaCl6 octahedra. All Cd–Cl bond lengths are 2.67 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Cd2+ atom to form ClNa4Cd square pyramids that share corners with nine equivalent ClNa4Cd square pyramids, edges with four equivalent ClNa6 octahedra, and edges with four equivalent ClNa4Cd square pyramids. In the second Cl1- site, Cl1- is bonded to six equivalent Na1+ atoms to form ClNa6 octahedra that share corners with six equivalent ClNa6 octahedra and edges with twelve equivalent ClNa4Cd square pyramids. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1202159
title: Materials Data on YSiPd2 by Materials Project

description: YPd2Si crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to ten equivalent Pd and three equivalent Si atoms. There are a spread of Y–Pd bond distances ranging from 2.99–3.50 Å. There are a spread of Y–Si bond distances ranging from 2.98–3.01 Å. Pd is bonded in a 12-coordinate geometry to five equivalent Y, four equivalent Pd, and three equivalent Si atoms. There are a spread of Pd–Pd bond distances ranging from 2.77–3.06 Å. There are a spread of Pd–Si bond distances ranging from 2.50–2.62 Å. Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Pd atoms.
DOI: 10.17188/1202160
title: Materials Data on Sn2SO5 by Materials Project

description: Sn2SO5 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.17–2.56 Å. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.20–2.65 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one S6+ atom. In the fourth O2- site, O2- is bonded to four Sn2+ atoms to form distorted edge-sharing OSn4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S6+ atom.