cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277833
title: Materials Data on Cs5SiAs3 by Materials Project

description: Cs5SiAs3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.73–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.67–4.00 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three As3- atoms. There are one shorter (3.81 Å) and two longer (3.83 Å) Cs–As bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.97–4.03 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.66–3.78 Å. Si4+ is bonded in a trigonal planar geometry to three As3- atoms. There are two shorter (2.32 Å) and one longer (2.33 Å) Si–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to nine Cs1+ and one Si4+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to five Cs1+ and one Si4+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Si4+ atom.
DOI: 10.17188/1277834
title: Materials Data on Cs5GeAs3 by Materials Project

description: Cs5GeAs3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.74–3.94 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.66–4.04 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.96–4.25 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.81–4.11 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.69–3.78 Å. Ge4+ is bonded in a trigonal planar geometry to three As3- atoms. There are two shorter (2.40 Å) and one longer (2.42 Å) Ge–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to nine Cs1+ and one Ge4+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ge4+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to nine Cs1+ and one Ge4+ atom.
DOI: 10.17188/1277835
title: Materials Data on Ba2Ho(CuO2)3 by Materials Project

description: Ba2Ho(CuO2)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (2.96 Å) Ba–O bond lengths. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ho–O bond lengths are 2.42 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.95 Å) and one longer (2.63 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two equivalent Cu+1.67+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu+1.67+ atoms.
DOI: 10.17188/1277836
title: Materials Data on Ce5NiGe2 by Materials Project

description: Ce5NiGe2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to two equivalent Ni and three equivalent Ge atoms. There are one shorter (2.98 Å) and one longer (3.03 Å) Ce–Ni bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.04–3.16 Å. In the second Ce site, Ce is bonded to four equivalent Ge atoms to form distorted edge-sharing CeGe4 tetrahedra. All Ce–Ge bond lengths are 3.05 Å. Ni is bonded in a 10-coordinate geometry to eight equivalent Ce atoms. Ge is bonded in a 8-coordinate geometry to eight Ce atoms.
DOI: 10.17188/1277837
title: Materials Data on EuSO4 by Materials Project

description: EuSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Eu–O bond distances ranging from 2.53–3.03 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Eu2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Eu2+ and one S6+ atom.
DOI: 10.17188/1277838
title: Materials Data on Rb2ZnCl4 by Materials Project

description: Rb2ZnCl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.32–4.01 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 3.36–3.96 Å. Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.26–2.30 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Rb1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Rb1+ and one Zn2+ atom.
DOI: 10.17188/1277839
title: Materials Data on Tl2(ReSe2)3 by Materials Project

description: Tl2(ReSe2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.67 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.68 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.62 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.16–3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.52 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.18–3.92 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re+3.33+ and four Tl1+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Re+3.33+ and three Tl1+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Re+3.33+, three Tl1+, and one Se2- atom. The Se–Se bond length is 2.45 Å.
DOI: 10.17188/1277840
title: Materials Data on OsC3I2O3 by Materials Project

description: OsC3O3I2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one OsC3O3I2 sheet oriented in the (0, 0, 1) direction. Os2- is bonded to three C+3.33+ and three I1- atoms to form distorted edge-sharing OsC3I3 octahedra. There is two shorter (1.91 Å) and one longer (1.92 Å) Os–C bond length. There are one shorter (2.79 Å) and two longer (2.81 Å) Os–I bond lengths. There are two inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+3.33+ site, C+3.33+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ and two equivalent I1- atoms. Both O–I bond lengths are 3.75 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Os2- and two equivalent O2- atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Os2- atom.
DOI: 10.17188/1277841
title: Materials Data on Ga3Cl7 by Materials Project

description: Ga3Cl7 is beta Np structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Ga3Cl7 clusters. there are three inequivalent Ga+2.33+ sites. In the first Ga+2.33+ site, Ga+2.33+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Ga–Cl bond length is 3.02 Å. In the second Ga+2.33+ site, Ga+2.33+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.33 Å. In the third Ga+2.33+ site, Ga+2.33+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.35 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Ga+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Ga+2.33+ atoms.
DOI: 10.17188/1277842
title: Materials Data on Pr5In11Ni6 by Materials Project

description: Pr5Ni6In11 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 1-coordinate geometry to three Ni and ten In atoms. There are one shorter (2.84 Å) and two longer (3.16 Å) Pr–Ni bond lengths. There are a spread of Pr–In bond distances ranging from 3.21–3.49 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to eight equivalent Ni and ten In atoms. All Pr–Ni bond lengths are 3.18 Å. There are a spread of Pr–In bond distances ranging from 3.28–3.58 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four equivalent Pr, one Ni, and five In atoms. The Ni–Ni bond length is 2.72 Å. There are a spread of Ni–In bond distances ranging from 2.57–2.68 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Pr, one Ni, and five In atoms. The Ni–Ni bond length is 2.35 Å. There are a spread of Ni–In bond distances ranging from 2.60–2.79 Å. There are five inequivalent In sites. In the first In site, In is bonded in a distorted water-like geometry to four Pr, two equivalent Ni, and six In atoms. There are two shorter (3.01 Å) and four longer (3.13 Å) In–In bond lengths. In the second In site, In is bonded to five Pr, five Ni, and two equivalent In atoms to form a mixture of distorted corner and face-sharing InPr5In2Ni5 cuboctahedra. Both In–In bond lengths are 2.96 Å. In the third In site, In is bonded in a 12-coordinate geometry to five Pr, two equivalent Ni, and five In atoms. There are one shorter (3.10 Å) and one longer (3.22 Å) In–In bond lengths. In the fourth In site, In is bonded in a 12-coordinate geometry to four equivalent Pr, two equivalent Ni, and six In atoms. Both In–In bond lengths are 3.18 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to four equivalent Pr, four equivalent Ni, and four equivalent In atoms.
DOI: 10.17188/1277843
title: Materials Data on Cd(In2I3)2 by Materials Project

description: In4CdI6 is Krennerite-derived structured and crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Cd2+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (2.89 Å) and four longer (3.12 Å) Cd–I bond lengths. In1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of In–I bond distances ranging from 3.48–3.69 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to one Cd2+ and four equivalent In1+ atoms. In the second I1- site, I1- is bonded to one Cd2+ and four equivalent In1+ atoms to form distorted corner-sharing ICdIn4 square pyramids.
DOI: 10.17188/1277844
title: Materials Data on Rb3(Cu4Se3)2 by Materials Project

description: Rb3(Cu4Se3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–3.74 Å. In the second Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.53 Å) and four longer (3.55 Å) Rb–Se bond lengths. There are four inequivalent Cu+1.12+ sites. In the first Cu+1.12+ site, Cu+1.12+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are one shorter (2.37 Å) and two longer (2.57 Å) Cu–Se bond lengths. In the second Cu+1.12+ site, Cu+1.12+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.47–2.71 Å. In the third Cu+1.12+ site, Cu+1.12+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Cu–Se bond lengths. In the fourth Cu+1.12+ site, Cu+1.12+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.38–2.68 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four Rb1+ and four Cu+1.12+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to four Rb1+ and four Cu+1.12+ atoms. In the third Se2- site, Se2- is bonded in a 9-coordinate geometry to three equivalent Rb1+ and six Cu+1.12+ atoms.
DOI: 10.17188/1277845
title: Materials Data on Te4WCl6 by Materials Project

description: WTe4Cl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. W6+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of W–Cl bond distances ranging from 2.30–2.38 Å. There are four inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to three Te and two equivalent Cl1- atoms. There are a spread of Te–Te bond distances ranging from 2.74–3.11 Å. There are one shorter (3.55 Å) and one longer (3.80 Å) Te–Cl bond lengths. In the second Te site, Te is bonded in a 3-coordinate geometry to two Te and one Cl1- atom. The Te–Te bond length is 2.73 Å. The Te–Cl bond length is 3.42 Å. In the third Te site, Te is bonded in a 4-coordinate geometry to two Te and two Cl1- atoms. The Te–Te bond length is 2.84 Å. There are one shorter (3.46 Å) and one longer (3.57 Å) Te–Cl bond lengths. In the fourth Te site, Te is bonded in a 1-coordinate geometry to two Te and two Cl1- atoms. There are one shorter (3.24 Å) and one longer (3.65 Å) Te–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and one Te atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ and two equivalent Te atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Te atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ and two Te atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ and one Te atom.
DOI: 10.17188/1277846
title: Materials Data on K2PtC4(SN)4 by Materials Project

description: K2PtC4(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to three N3- and three S2- atoms. There are a spread of K–N bond distances ranging from 2.77–3.22 Å. There are a spread of K–S bond distances ranging from 3.27–3.67 Å. Pt2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Pt–N bond lengths are 1.93 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.22 Å. The C–S bond length is 1.58 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one K1+, one Pt2+, and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one K1+ and one C4+ atom.
DOI: 10.17188/1277847
title: Materials Data on BiOs2(CO)6 by Materials Project

description: (Os)2Bi(CO)6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight bismuth molecules, forty-eight formaldehyde molecules, and sixteen osmium molecules.
DOI: 10.17188/1277848
title: Materials Data on Cs4Fe3F10 (SG:64) 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: 10.17188/1277849
title: Materials Data on In2Sn3S7 by Materials Project

description: In2Sn3S7 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent SnS6 octahedra, a cornercorner with one SnS6 pentagonal pyramid, and edges with six InS6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of In–S bond distances ranging from 2.58–2.69 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one SnS6 octahedra, corners with two equivalent SnS6 pentagonal pyramids, edges with six InS6 octahedra, and edges with three equivalent SnS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of In–S bond distances ranging from 2.60–2.73 Å. There are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three InS6 octahedra and edges with four equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Sn–S bond distances ranging from 2.57–2.68 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded to six S2- atoms to form distorted SnS6 pentagonal pyramids that share corners with three InS6 octahedra, edges with three equivalent InS6 octahedra, and edges with four equivalent SnS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Sn–S bond distances ranging from 2.82–3.10 Å. In the third Sn+2.67+ site, Sn+2.67+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.82–3.21 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Sn+2.67+ atoms. In the second S2- site, S2- is bonded to three equivalent In3+ and two equivalent Sn+2.67+ atoms to form distorted SIn3Sn2 square pyramids that share corners with four equivalent SSn5 trigonal bipyramids, edges with four equivalent SIn3Sn2 square pyramids, and an edgeedge with one SSn5 trigonal bipyramid. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sn+2.67+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two Sn+2.67+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three In3+ and one Sn+2.67+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent In3+ and two equivalent Sn+2.67+ atoms. In the seventh S2- site, S2- is bonded to five Sn+2.67+ atoms to form distorted SSn5 trigonal bipyramids that share corners with four equivalent SIn3Sn2 square pyramids, an edgeedge with one SIn3Sn2 square pyramid, and edges with four equivalent SSn5 trigonal bipyramids.