cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191281
title: Materials Data on CaSi by Materials Project

description: CaSi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven equivalent Si atoms. There are a spread of Ca–Si bond distances ranging from 3.09–3.18 Å. Si is bonded in a 9-coordinate geometry to seven equivalent Ca and two equivalent Si atoms. Both Si–Si bond lengths are 2.45 Å.
DOI: 10.17188/1191282
title: Materials Data on Cs2NaTiF6 by Materials Project

description: Cs2NaTiF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent TiF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent TiF6 octahedra, and faces with four equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cs–F bond distances ranging from 3.18–3.45 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NaF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent NaF6 octahedra, and faces with four TiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cs–F bond distances ranging from 3.20–3.30 Å. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent TiF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one TiF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (2.28 Å) and three longer (2.42 Å) Na–F bond lengths. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Ti–F bond lengths are 2.01 Å. In the second Ti3+ site, Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent NaF6 octahedra. All Ti–F bond lengths are 2.00 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ti3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one Ti3+ atom.
DOI: 10.17188/1191283
title: Materials Data on TiTl3F6 by Materials Project

description: TiTl3F6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 1.95 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.70 Å. In the second Tl1+ site, Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, faces with four equivalent TiF6 octahedra, and faces with four equivalent TlF6 octahedra. All Tl–F bond lengths are 3.31 Å. F1- is bonded in a 1-coordinate geometry to one Ti3+ and five Tl1+ atoms.
DOI: 10.17188/1191284
title: Materials Data on ZnRhF6 by Materials Project

description: RhZnF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Rh4+ is bonded to six equivalent F1- atoms to form RhF6 octahedra that share corners with six equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Rh–F bond lengths are 1.95 Å. Zn2+ is bonded to six equivalent F1- atoms to form ZnF6 octahedra that share corners with six equivalent RhF6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Zn–F bond lengths are 2.05 Å. F1- is bonded in a bent 150 degrees geometry to one Rh4+ and one Zn2+ atom.
DOI: 10.17188/1191285
title: Materials Data on CdRhF6 by Materials Project

description: RhCdF6 is Upper Bainite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Rh4+ is bonded to six equivalent F1- atoms to form RhF6 octahedra that share corners with six equivalent CdF6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Rh–F bond lengths are 1.95 Å. Cd2+ is bonded to six equivalent F1- atoms to form CdF6 octahedra that share corners with six equivalent RhF6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Cd–F bond lengths are 2.27 Å. F1- is bonded in a distorted bent 150 degrees geometry to one Rh4+ and one Cd2+ atom.
DOI: 10.17188/1191286
title: Materials Data on HgRhF6 by Materials Project

description: RhHgF6 is Upper Bainite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Rh4+ is bonded to six equivalent F1- atoms to form RhF6 octahedra that share corners with six equivalent HgF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Rh–F bond lengths are 1.95 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent RhF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Hg–F bond lengths are 2.35 Å. F1- is bonded in a distorted bent 120 degrees geometry to one Rh4+ and one Hg2+ atom.
DOI: 10.17188/1191287
title: Materials Data on NaTl by Materials Project

description: NaTl is Zintl Phase structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of two NaTl frameworks. Na is bonded to four equivalent Tl atoms to form distorted corner-sharing NaTl4 tetrahedra. All Na–Tl bond lengths are 3.32 Å. Tl is bonded to four equivalent Na atoms to form distorted corner-sharing TlNa4 tetrahedra.
DOI: 10.17188/1191288
title: Materials Data on CaMgGe by Materials Project

description: CaMgGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.11–3.23 Å. Mg is bonded to four equivalent Ge atoms to form a mixture of distorted edge and corner-sharing MgGe4 tetrahedra. There are two shorter (2.77 Å) and two longer (2.86 Å) Mg–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to five equivalent Ca and four equivalent Mg atoms.
DOI: 10.17188/1191289
title: Materials Data on SrMgSi by Materials Project

description: MgSrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to five equivalent Si4- atoms to form SrSi5 trigonal bipyramids that share corners with eight equivalent MgSi4 tetrahedra, corners with eight equivalent SrSi5 trigonal bipyramids, edges with six equivalent MgSi4 tetrahedra, and edges with six equivalent SrSi5 trigonal bipyramids. There are a spread of Sr–Si bond distances ranging from 3.25–3.32 Å. Mg2+ is bonded to four equivalent Si4- atoms to form MgSi4 tetrahedra that share corners with eight equivalent MgSi4 tetrahedra, corners with eight equivalent SrSi5 trigonal bipyramids, edges with two equivalent MgSi4 tetrahedra, and edges with six equivalent SrSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.80–2.99 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Sr2+ and four equivalent Mg2+ atoms.
DOI: 10.17188/1191290
title: Materials Data on SrMgGe by Materials Project

description: MgSrGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are one shorter (3.28 Å) and four longer (3.34 Å) Sr–Ge bond lengths. Mg is bonded to four equivalent Ge atoms to form a mixture of distorted edge and corner-sharing MgGe4 tetrahedra. There are a spread of Mg–Ge bond distances ranging from 2.82–3.03 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Sr and four equivalent Mg atoms.
DOI: 10.17188/1191291
title: Materials Data on DyB2C by Materials Project

description: DyB2C crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Dy3+ is bonded in a 4-coordinate geometry to four equivalent C3- atoms. There are two shorter (2.60 Å) and two longer (2.62 Å) Dy–C bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two equivalent C3- atoms. Both B–C bond lengths are 1.63 Å. In the second B site, B is bonded in a distorted single-bond geometry to one C3- atom. The B–C bond length is 1.59 Å. C3- is bonded in a 7-coordinate geometry to four equivalent Dy3+ and three B atoms.
DOI: 10.17188/1191292
title: Materials Data on Ag8SnS6 by Materials Project

description: Ag8SnS6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.70 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.44 Å) and one longer (2.47 Å) Ag–S bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.53 Å) and one longer (2.60 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.61–2.90 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.47–2.95 Å. In the sixth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.67–2.72 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.68 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.61–2.93 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.41–2.43 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Sn4+ atom.
DOI: 10.17188/1191293
title: Materials Data on As2Ir by Materials Project

description: IrAs2 is Spinel-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir5+ is bonded to six As+2.50- atoms to form IrAs6 octahedra that share corners with eight equivalent IrAs6 octahedra, corners with six AsAsIr3 tetrahedra, and edges with two equivalent IrAs6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Ir–As bond distances ranging from 2.45–2.54 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to three equivalent Ir5+ and one As+2.50- atom to form AsAsIr3 tetrahedra that share corners with three equivalent IrAs6 octahedra, corners with thirteen AsAsIr3 tetrahedra, and an edgeedge with one AsAsIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°. The As–As bond length is 2.50 Å. In the second As+2.50- site, As+2.50- is bonded to three equivalent Ir5+ and one As+2.50- atom to form AsAsIr3 tetrahedra that share corners with three equivalent IrAs6 octahedra, corners with thirteen AsAsIr3 tetrahedra, and an edgeedge with one AsAsIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 73–79°.
DOI: 10.17188/1191295
title: Materials Data on AsRu by Materials Project

description: RuAs is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ru3+ is bonded to six equivalent As3- atoms to form a mixture of distorted face, edge, and corner-sharing RuAs6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Ru–As bond distances ranging from 2.48–2.60 Å. As3- is bonded in a 6-coordinate geometry to six equivalent Ru3+ atoms.
DOI: 10.17188/1191296
title: Materials Data on NiSe by Materials Project

description: NiSe is Millerite structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ni2+ is bonded to five equivalent Se2- atoms to form a mixture of edge and corner-sharing NiSe5 trigonal bipyramids. There are three shorter (2.39 Å) and two longer (2.47 Å) Ni–Se bond lengths. Se2- is bonded in a 5-coordinate geometry to five equivalent Ni2+ atoms.
DOI: 10.17188/1191297
title: Materials Data on Rh3(PbS)2 by Materials Project

description: Rh3(PbS)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rh is bonded in a distorted linear geometry to four Pb and two equivalent S atoms. There are two shorter (2.89 Å) and two longer (2.91 Å) Rh–Pb bond lengths. Both Rh–S bond lengths are 2.34 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six equivalent Rh and two equivalent S atoms to form corner-sharing PbRh6S2 hexagonal bipyramids. Both Pb–S bond lengths are 3.08 Å. In the second Pb site, Pb is bonded in a hexagonal planar geometry to six equivalent Rh atoms. S is bonded in a 4-coordinate geometry to three equivalent Rh and one Pb atom.
DOI: 10.17188/1191298
title: Materials Data on CeSi2Ni by Materials Project

description: CeNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Ce–Si bond distances ranging from 3.08–3.14 Å. Ni4+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.34 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to four equivalent Ce4+ and four equivalent Ni4+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Ce4+, one Ni4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.40 Å.
DOI: 10.17188/1191303
title: Materials Data on Si4Ir3 by Materials Project

description: Ir3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ir–Si bond distances ranging from 2.33–2.69 Å. In the second Ir site, Ir is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ir–Si bond distances ranging from 2.35–2.51 Å. In the third Ir site, Ir is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ir–Si bond distances ranging from 2.42–2.70 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four Ir atoms to form a mixture of distorted edge and corner-sharing SiIr4 tetrahedra. In the second Si site, Si is bonded in a 6-coordinate geometry to six Ir atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to six Ir atoms. In the fourth Si site, Si is bonded in a 4-coordinate geometry to four Ir atoms.
DOI: 10.17188/1191304
title: Materials Data on TiCoSi by Materials Project

description: TiCoSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ti2+ is bonded to five Si4- atoms to form distorted TiSi5 square pyramids that share corners with ten equivalent TiSi5 square pyramids, corners with six equivalent CoSi4 tetrahedra, edges with six equivalent TiSi5 square pyramids, and edges with six equivalent CoSi4 tetrahedra. There are four shorter (2.57 Å) and one longer (2.62 Å) Ti–Si bond lengths. Co2+ is bonded to four Si4- atoms to form distorted CoSi4 tetrahedra that share corners with six equivalent TiSi5 square pyramids, corners with ten equivalent CoSi4 tetrahedra, edges with six equivalent TiSi5 square pyramids, and edges with two equivalent CoSi4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.36 Å) Co–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Ti2+ and six equivalent Co2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Ti2+ and three equivalent Co2+ atoms.
DOI: 10.17188/1191305
title: Materials Data on Sb2Pt3 by Materials Project

description: Pt3Sb2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 2-coordinate geometry to five Pt2- and five equivalent Sb3+ atoms. There are a spread of Pt–Pt bond distances ranging from 2.96–3.20 Å. There are a spread of Pt–Sb bond distances ranging from 2.62–3.06 Å. In the second Pt2- site, Pt2- is bonded in a 4-coordinate geometry to six Pt2- and four equivalent Sb3+ atoms. Both Pt–Pt bond lengths are 2.70 Å. All Pt–Sb bond lengths are 2.70 Å. Sb3+ is bonded in a 7-coordinate geometry to seven Pt2- atoms.
DOI: 10.17188/1191306
title: Materials Data on SmFe5 by Materials Project

description: Fe5Sm crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.94 Å) and twelve longer (3.22 Å) Sm–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Fe atoms. All Fe–Fe bond lengths are 2.46 Å. In the second Fe site, Fe is bonded to four equivalent Sm and eight Fe atoms to form a mixture of edge, face, and corner-sharing FeSm4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å.
DOI: 10.17188/1191308
title: Materials Data on Sc4C3 by Materials Project

description: Sc4C3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to six equivalent C4- atoms. There are three shorter (2.26 Å) and three longer (2.79 Å) Sc–C bond lengths. C4- is bonded in a 4-coordinate geometry to eight equivalent Sc3+ atoms.
DOI: 10.17188/1191309
title: Materials Data on NaSe by Materials Project

description: NaSe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Se1- atoms to form edge-sharing NaSe6 octahedra. All Na–Se bond lengths are 3.09 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent Se1- atoms. All Na–Se bond lengths are 3.00 Å. Se1- is bonded in a 7-coordinate geometry to six Na1+ and one Se1- atom. The Se–Se bond length is 2.48 Å.
DOI: 10.17188/1191310
title: Materials Data on Ti3Te4 by Materials Project

description: Ti3Te4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are two shorter (2.77 Å) and four longer (2.84 Å) Ti–Te bond lengths. In the second Ti+2.67+ site, Ti+2.67+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Ti–Te bond distances ranging from 2.72–3.02 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ti+2.67+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Ti+2.67+ atoms.
DOI: 10.17188/1191311
title: Materials Data on ThNi5 by Materials Project

description: ThNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.84 Å) and twelve longer (3.17 Å) Th–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Th and six equivalent Ni atoms to form distorted NiTh3Ni6 cuboctahedra that share corners with twenty-seven NiTh3Ni6 cuboctahedra, edges with twelve equivalent NiTh4Ni8 cuboctahedra, and faces with eleven NiTh3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Th and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiTh4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å.
DOI: 10.17188/1191312
title: Materials Data on Y5S7 by Materials Project

description: Y5S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to six S atoms to form YS6 octahedra that share corners with three YS6 octahedra, corners with six equivalent YS7 pentagonal bipyramids, edges with five equivalent YS6 octahedra, and an edgeedge with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Y–S bond distances ranging from 2.69–2.83 Å. In the second Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with eight YS6 octahedra, edges with four YS6 octahedra, edges with two equivalent YS7 pentagonal bipyramids, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–67°. There are a spread of Y–S bond distances ranging from 2.75–2.95 Å. In the third Y site, Y is bonded to six S atoms to form YS6 octahedra that share corners with two equivalent YS6 octahedra, corners with four equivalent YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, and edges with six equivalent YS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.69 Å) and four longer (2.75 Å) Y–S bond lengths. There are four inequivalent S sites. In the first S site, S is bonded to five Y atoms to form SY5 trigonal bipyramids that share corners with five equivalent SY4 tetrahedra, corners with four equivalent SY5 trigonal bipyramids, an edgeedge with one SY4 tetrahedra, and edges with five SY5 trigonal bipyramids. In the second S site, S is bonded to four Y atoms to form distorted SY4 tetrahedra that share corners with three equivalent SY4 tetrahedra, corners with nine SY5 trigonal bipyramids, and edges with four SY5 trigonal bipyramids. In the third S site, S is bonded to five Y atoms to form distorted SY5 trigonal bipyramids that share corners with four equivalent SY4 tetrahedra, corners with six SY5 trigonal bipyramids, edges with three equivalent SY4 tetrahedra, and edges with six SY5 trigonal bipyramids. In the fourth S site, S is bonded in a square co-planar geometry to four equivalent Y atoms.