cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652066
title: Materials Data on CsK3 by Materials Project

description: CsK3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs is bonded to twelve K atoms to form a mixture of corner and face-sharing CsK12 cuboctahedra. There are a spread of Cs–K bond distances ranging from 4.91–4.98 Å. There are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four equivalent Cs and six equivalent K atoms. There are four shorter (4.80 Å) and two longer (4.81 Å) K–K bond lengths. In the second K site, K is bonded in a 4-coordinate geometry to four equivalent Cs and six K atoms. There are two shorter (4.80 Å) and one longer (4.82 Å) K–K bond lengths.
DOI: 10.17188/1652067
title: Materials Data on CrO 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: 10.17188/1652068
title: Materials Data on MnV2O6 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: 10.17188/1652069
title: Materials Data on MgVCr2Fe3(PO4)6 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: 10.17188/1652070
title: Materials Data on SrCa7Mn6Al2O23 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: 10.17188/1652071
title: Materials Data on BaCdAs2O7 by Materials Project

description: BaCdAs2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.11 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six AsO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.56 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CdO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CdO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Cd2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Cd2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Cd2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Cd2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cd2+, and one As5+ atom.
DOI: 10.17188/1652072
title: Materials Data on Th3Tl5 by Materials Project

description: Th3Tl5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to nine Tl atoms. There are a spread of Th–Tl bond distances ranging from 3.18–3.67 Å. In the second Th site, Th is bonded in a 10-coordinate geometry to ten Tl atoms. There are a spread of Th–Tl bond distances ranging from 3.30–3.55 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 5-coordinate geometry to five Th and six Tl atoms. There are four shorter (3.28 Å) and two longer (3.49 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 1-coordinate geometry to six Th and four Tl atoms. There are two shorter (3.17 Å) and one longer (3.52 Å) Tl–Tl bond lengths. In the third Tl site, Tl is bonded in a 10-coordinate geometry to six Th and four Tl atoms.
DOI: 10.17188/1652073
title: Materials Data on Nd4B4O11F2 by Materials Project

description: Nd4B4O11F2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Nd–O bond distances ranging from 2.43–2.82 Å. The Nd–F bond length is 2.51 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.52 Å. There are a spread of Nd–F bond distances ranging from 2.57–2.88 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.60 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nd3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. F1- is bonded in a 3-coordinate geometry to four Nd3+ atoms.
DOI: 10.17188/1652074
title: Materials Data on Ta4CrTe4 by Materials Project

description: Ta4CrTe4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Ta4CrTe4 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Cr and four Te atoms. Both Ta–Cr bond lengths are 2.65 Å. There are a spread of Ta–Te bond distances ranging from 2.87–2.93 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Cr and four Te atoms. Both Ta–Cr bond lengths are 2.66 Å. There are a spread of Ta–Te bond distances ranging from 2.87–2.93 Å. In the third Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Cr and four Te atoms. Both Ta–Cr bond lengths are 2.66 Å. There are a spread of Ta–Te bond distances ranging from 2.87–2.94 Å. In the fourth Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Cr and four Te atoms. Both Ta–Cr bond lengths are 2.65 Å. There are two shorter (2.87 Å) and two longer (2.93 Å) Ta–Te bond lengths. Cr is bonded in a distorted q6 geometry to eight Ta and two equivalent Cr atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Cr–Cr bond lengths. There are four inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms.
DOI: 10.17188/1652075
title: Materials Data on Y2Ga3Cu by Materials Project

description: Y2CuGa3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 2.93 Å. There are a spread of Y–Ga bond distances ranging from 3.01–3.39 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 3.18 Å. There are a spread of Y–Ga bond distances ranging from 2.99–3.37 Å. Cu is bonded in a 10-coordinate geometry to six Y and four Ga atoms. There are three shorter (2.55 Å) and one longer (3.13 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.60 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Y, one Cu, and three equivalent Ga atoms.
DOI: 10.17188/1652077
title: Materials Data on Y3Mg(PO4)3 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: 10.17188/1652078
title: Materials Data on K6HgSe4 by Materials Project

description: K6HgSe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Se2- atoms to form distorted KSe4 tetrahedra that share corners with two equivalent HgSe4 tetrahedra, corners with eight equivalent KSe4 tetrahedra, and an edgeedge with one HgSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.25–3.39 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are three shorter (3.38 Å) and two longer (3.67 Å) K–Se bond lengths. Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with six equivalent KSe4 tetrahedra and edges with three equivalent KSe4 tetrahedra. There are three shorter (2.75 Å) and one longer (2.77 Å) Hg–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Hg2+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven K1+ and one Hg2+ atom.
DOI: 10.17188/1652079
title: Materials Data on HoFe3(BO3)4 by Materials Project

description: HoFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.33 Å) and two longer (2.41 Å) Ho–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one Fe3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Fe3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Fe3+, and one B3+ atom.
DOI: 10.17188/1652081
title: Materials Data on PaPt5 by Materials Project

description: PaPt5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pa3+ is bonded in a 12-coordinate geometry to sixteen Pt+0.60- atoms. There are twelve shorter (3.12 Å) and four longer (3.26 Å) Pa–Pt bond lengths. There are two inequivalent Pt+0.60- sites. In the first Pt+0.60- site, Pt+0.60- is bonded to four equivalent Pa3+ and twelve equivalent Pt+0.60- atoms to form distorted PtPa4Pt12 tetrahedra that share corners with twelve equivalent PtPa3Pt9 cuboctahedra, faces with twenty-eight equivalent PtPa3Pt9 cuboctahedra, and faces with twelve equivalent PtPa4Pt12 tetrahedra. All Pt–Pt bond lengths are 3.12 Å. In the second Pt+0.60- site, Pt+0.60- is bonded to three equivalent Pa3+ and nine Pt+0.60- atoms to form distorted PtPa3Pt9 cuboctahedra that share corners with eighteen equivalent PtPa3Pt9 cuboctahedra, corners with three equivalent PtPa4Pt12 tetrahedra, edges with six equivalent PtPa3Pt9 cuboctahedra, faces with eighteen equivalent PtPa3Pt9 cuboctahedra, and faces with seven equivalent PtPa4Pt12 tetrahedra. There are three shorter (2.65 Å) and three longer (2.67 Å) Pt–Pt bond lengths.
DOI: 10.17188/1652082
title: Materials Data on ThAlPt by Materials Project

description: ThPtAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Th is bonded in a 5-coordinate geometry to five Pt atoms. There are four shorter (3.03 Å) and one longer (3.07 Å) Th–Pt bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Th and six equivalent Al atoms. All Pt–Al bond lengths are 2.70 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Al atoms. All Pt–Al bond lengths are 2.87 Å. Al is bonded in a 4-coordinate geometry to four Pt atoms.
DOI: 10.17188/1652084
title: Materials Data on YH3 by Materials Project

description: YH3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Y3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Y–H bond distances ranging from 2.14–2.54 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 4-coordinate geometry to four equivalent Y3+ atoms. In the second H1- site, H1- is bonded to four equivalent Y3+ atoms to form distorted corner-sharing HY4 tetrahedra. In the third H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms. In the fourth H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms.
DOI: 10.17188/1652085
title: Materials Data on LiPrO3 by Materials Project

description: LiPrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 1.90 Å. Pr is bonded to twelve equivalent O atoms to form PrO12 cuboctahedra that share corners with twelve equivalent PrO12 cuboctahedra, faces with six equivalent PrO12 cuboctahedra, and faces with eight equivalent LiO6 octahedra. All Pr–O bond lengths are 2.68 Å. O is bonded in a distorted linear geometry to two equivalent Li and four equivalent Pr atoms.
DOI: 10.17188/1652086
title: Materials Data on GdBrO2 by Materials Project

description: GdO2Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to six O and three equivalent Br atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.35 Å. There are one shorter (3.15 Å) and two longer (3.28 Å) Gd–Br bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Gd atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Gd atoms. Br is bonded in a distorted trigonal non-coplanar geometry to three equivalent Gd atoms.
DOI: 10.17188/1652088
title: Materials Data on LiMn3(BO3)3 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: 10.17188/1652090
title: Materials Data on KMnSn3O8 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: 10.17188/1652091
title: Materials Data on Cs2LiCeF6 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: 10.17188/1652092
title: Materials Data on RbDy(MoO4)2 by Materials Project

description: RbDy(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.01 Å. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.56 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Dy3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and one Mo6+ atom.
DOI: 10.17188/1652093
title: Materials Data on YMg6Fe by Materials Project

description: Mg6YFe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Y, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.36 Å. There are one shorter (3.10 Å) and one longer (3.40 Å) Mg–Y bond lengths. Both Mg–Fe bond lengths are 3.09 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form distorted MgY2Mg10 cuboctahedra that share corners with four equivalent YMg10Fe2 cuboctahedra, corners with six equivalent MgY2Mg10 cuboctahedra, edges with two equivalent YMg10Fe2 cuboctahedra, edges with twelve MgY2Mg8Fe2 cuboctahedra, faces with two equivalent YMg10Fe2 cuboctahedra, faces with six equivalent FeY2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are two shorter (3.10 Å) and four longer (3.11 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.17 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Fe atoms to form distorted MgY2Mg8Fe2 cuboctahedra that share corners with four equivalent FeY2Mg10 cuboctahedra, corners with fourteen MgY2Mg8Fe2 cuboctahedra, edges with two equivalent FeY2Mg10 cuboctahedra, edges with four equivalent YMg10Fe2 cuboctahedra, edges with eight MgY2Mg10 cuboctahedra, faces with two equivalent YMg10Fe2 cuboctahedra, faces with two equivalent FeY2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.28 Å. Both Mg–Y bond lengths are 3.21 Å. There are one shorter (3.18 Å) and one longer (3.32 Å) Mg–Fe bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent FeY2Mg10 cuboctahedra, corners with fourteen MgY2Mg8Fe2 cuboctahedra, edges with two equivalent FeY2Mg10 cuboctahedra, edges with eight MgY2Mg10 cuboctahedra, faces with two equivalent FeY2Mg10 cuboctahedra, faces with six equivalent YMg10Fe2 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. Both Mg–Fe bond lengths are 3.16 Å. Y is bonded to ten Mg and two equivalent Fe atoms to form distorted YMg10Fe2 cuboctahedra that share corners with four equivalent MgY2Mg10 cuboctahedra, corners with six equivalent YMg10Fe2 cuboctahedra, edges with four equivalent FeY2Mg10 cuboctahedra, edges with ten MgY2Mg10 cuboctahedra, faces with two equivalent YMg10Fe2 cuboctahedra, faces with two equivalent FeY2Mg10 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra. Both Y–Fe bond lengths are 2.99 Å. Fe is bonded to ten Mg and two equivalent Y atoms to form FeY2Mg10 cuboctahedra that share corners with six equivalent FeY2Mg10 cuboctahedra, corners with twelve MgY2Mg8Fe2 cuboctahedra, edges with four equivalent YMg10Fe2 cuboctahedra, edges with six MgY2Mg8Fe2 cuboctahedra, faces with two equivalent YMg10Fe2 cuboctahedra, faces with two equivalent FeY2Mg10 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra.
DOI: 10.17188/1652094
title: Materials Data on Nd4S4Cl2O by Materials Project

description: Nd4S4OCl2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to five S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of Nd–S bond distances ranging from 2.79–3.15 Å. The Nd–O bond length is 2.33 Å. Both Nd–Cl bond lengths are 2.91 Å. In the second Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to five S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of Nd–S bond distances ranging from 2.82–3.33 Å. The Nd–O bond length is 2.35 Å. There are one shorter (2.90 Å) and one longer (2.93 Å) Nd–Cl bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to four S2- and one O2- atom. There are a spread of Nd–S bond distances ranging from 2.79–3.03 Å. The Nd–O bond length is 2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five Nd3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. O2- is bonded in a tetrahedral geometry to four Nd3+ atoms. Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.