cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674793
title: Materials Data on Lu2AlCo3 by Materials Project

description: Lu2Co3Al crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Lu is bonded in a 9-coordinate geometry to four equivalent Lu, nine equivalent Co, and three equivalent Al atoms. There are one shorter (2.97 Å) and three longer (3.15 Å) Lu–Lu bond lengths. There are three shorter (2.81 Å) and six longer (3.02 Å) Lu–Co bond lengths. All Lu–Al bond lengths are 3.06 Å. Co is bonded to six equivalent Lu, four equivalent Co, and two equivalent Al atoms to form distorted CoLu6Al2Co4 cuboctahedra that share corners with four equivalent AlLu6Co6 cuboctahedra, corners with fourteen equivalent CoLu6Al2Co4 cuboctahedra, edges with six equivalent CoLu6Al2Co4 cuboctahedra, faces with six equivalent AlLu6Co6 cuboctahedra, and faces with twelve equivalent CoLu6Al2Co4 cuboctahedra. All Co–Co bond lengths are 2.62 Å. Both Co–Al bond lengths are 2.45 Å. Al is bonded to six equivalent Lu and six equivalent Co atoms to form distorted AlLu6Co6 cuboctahedra that share corners with six equivalent AlLu6Co6 cuboctahedra, corners with twelve equivalent CoLu6Al2Co4 cuboctahedra, edges with six equivalent AlLu6Co6 cuboctahedra, and faces with eighteen equivalent CoLu6Al2Co4 cuboctahedra.
DOI: 10.17188/1674794
title: Materials Data on LiMnP3HO10 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: 10.17188/1674796
title: Materials Data on Li4H7RhS3O13 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: 10.17188/1674797
title: Materials Data on H9C3S2N2ClO4 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: 10.17188/1674798
title: Materials Data on Tb(CrFe5)2 by Materials Project

description: TbFe10Cr2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to two equivalent Cr and eighteen Fe atoms. Both Tb–Cr bond lengths are 3.11 Å. There are a spread of Tb–Fe bond distances ranging from 3.01–3.20 Å. Cr is bonded in a 9-coordinate geometry to one Tb, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.23 Å. There are a spread of Cr–Fe bond distances ranging from 2.55–2.84 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent Cr, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.70 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent Cr, and eight Fe atoms. There are four shorter (2.41 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Tb, two equivalent Cr, and eight Fe atoms to form a mixture of corner, edge, and face-sharing FeTb2Cr2Fe8 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb, four equivalent Cr, and nine Fe atoms. The Fe–Fe bond length is 2.35 Å.
DOI: 10.17188/1674799
title: Materials Data on B6H13CN4 by Materials Project

description: (BH)6CN4H7 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two aminoguanidinium molecules and twelve boranediylradical molecules.
DOI: 10.17188/1674800
title: Materials Data on Ba3YRuPtO9 by Materials Project

description: Ba3YRuPtO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent YO6 octahedra, and faces with four equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–O bond distances ranging from 2.98–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent PtO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent YO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.89–3.23 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two YO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent PtO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.12 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Y–O bond lengths are 2.21 Å. In the second Y3+ site, Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Y–O bond lengths are 2.23 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.95 Å) and three longer (2.05 Å) Ru–O bond lengths. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.00 Å) and three longer (2.08 Å) Pt–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Pt4+ atom.
DOI: 10.17188/1674801
title: Materials Data on SmAgH4C2SO10 by Materials Project

description: SmAgC2H4SO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.67 Å. Ag1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.27–2.69 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+, one Ag1+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sm3+, one Ag1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+, one Ag1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Sm3+, one Ag1+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S4+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom.
DOI: 10.17188/1674802
title: Materials Data on Ca11(RuN5)2 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: 10.17188/1674803
title: Materials Data on AsS by Materials Project

description: SAs crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four SAs clusters. there are eight inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.28 Å) and two longer (2.33 Å) As–S bond lengths. In the second As2+ site, As2+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.33 Å. In the third As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. In the fourth As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. In the fifth As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. In the sixth As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. In the seventh As2+ site, As2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.37 Å. In the eighth As2+ site, As2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.37 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the second S2- site, S2- is bonded in an L-shaped geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the fifth S2- site, S2- is bonded in an L-shaped geometry to two As2+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the seventh S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the eighth S2- site, S2- is bonded in a water-like geometry to two As2+ atoms.
DOI: 10.17188/1674805
title: Materials Data on Re3O10 by Materials Project

description: Re3O10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded to five O2- atoms to form corner-sharing ReO5 square pyramids. There are a spread of Re–O bond distances ranging from 1.88–1.90 Å. In the second Re+6.67+ site, Re+6.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.85–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Re+6.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Re+6.67+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Re+6.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+6.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Re+6.67+ and one O2- atom. The O–O bond length is 1.45 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Re+6.67+ and one O2- atom.
DOI: 10.17188/1674806
title: Materials Data on Li4Mn3V3(NiO8)2 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: 10.17188/1674807
title: Materials Data on GdV2Fe10N by Materials Project

description: GdV2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded in a linear geometry to two equivalent V, ten Fe, and two equivalent N atoms. Both Gd–V bond lengths are 3.08 Å. There are two shorter (3.07 Å) and eight longer (3.25 Å) Gd–Fe bond lengths. Both Gd–N bond lengths are 2.38 Å. V is bonded in a 10-coordinate geometry to one Gd, one V, and twelve Fe atoms. The V–V bond length is 2.42 Å. There are a spread of V–Fe bond distances ranging from 2.61–2.92 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two equivalent V, six Fe, and one N atom. There are four shorter (2.46 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent V, six Fe, and one N atom. There are four shorter (2.45 Å) and two longer (2.65 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded to two equivalent Gd, two equivalent V, and eight Fe atoms to form distorted FeGd2V2Fe8 cuboctahedra that share corners with ten equivalent FeGd2V2Fe8 cuboctahedra, corners with two equivalent NGd2Fe4 octahedra, edges with four equivalent FeGd2V2Fe8 cuboctahedra, faces with six equivalent FeGd2V2Fe8 cuboctahedra, and faces with two equivalent NGd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.38 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Gd, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.39 Å. N is bonded to two equivalent Gd and four Fe atoms to form NGd2Fe4 octahedra that share corners with eight equivalent FeGd2V2Fe8 cuboctahedra, corners with two equivalent NGd2Fe4 octahedra, and faces with eight equivalent FeGd2V2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1674808
title: Materials Data on Sr5Al3F19 by Materials Project

description: Sr5Al3F19 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.36–2.71 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.89 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.51 Å) and four longer (2.70 Å) Sr–F bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.81–1.84 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Al–F bond distances ranging from 1.79–1.83 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to four Sr2+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom.
DOI: 10.17188/1674809
title: Materials Data on Ca4Bi2Br4O3 by Materials Project

description: Ca4Bi2O3Br4 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ca4Bi2O3Br4 cluster. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a linear geometry to one O2- and one Br1- atom. The Ca–O bond length is 2.00 Å. The Ca–Br bond length is 2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a linear geometry to one O2- and one Br1- atom. The Ca–O bond length is 2.05 Å. The Ca–Br bond length is 2.59 Å. Bi1+ is bonded in a distorted linear geometry to one O2- and one Br1- atom. The Bi–O bond length is 2.10 Å. The Bi–Br bond length is 3.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Ca2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Bi1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ca2+ atom. In the second Br1- site, Br1- is bonded in a distorted linear geometry to one Ca2+ and one Bi1+ atom.
DOI: 10.17188/1674810
title: Materials Data on W(C3N2)2 by Materials Project

description: NW1(C2N)3 is Cyanogen Chloride-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of six ch3nc molecules and two NW1 ribbons oriented in the (1, 0, 0) direction. In each NW1 ribbon, W4+ is bonded in a linear geometry to two equivalent N3- atoms. There is one shorter (1.87 Å) and one longer (2.08 Å) W–N bond length. N3- is bonded in a linear geometry to two equivalent W4+ atoms.
DOI: 10.17188/1674811
title: Materials Data on Nd6InFe13 by Materials Project

description: Nd6Fe13In crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to twelve Fe and one In atom. There are a spread of Nd–Fe bond distances ranging from 3.04–3.27 Å. The Nd–In bond length is 3.44 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent In atoms. There are a spread of Nd–Fe bond distances ranging from 2.98–3.34 Å. Both Nd–In bond lengths are 3.40 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.76 Å. In the second Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted face and corner-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.56–2.66 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of face and corner-sharing FeNd2Fe10 cuboctahedra. There are two shorter (2.52 Å) and one longer (2.56 Å) Fe–Fe bond lengths. In is bonded in a distorted q6 geometry to ten Nd atoms.
DOI: 10.17188/1674812
title: Materials Data on VO 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: 10.17188/1674815
title: Materials Data on LiNiBO3 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: 10.17188/1674816
title: Materials Data on Cr3Si6N11 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: 10.17188/1674817
title: Materials Data on Nd3GaNiS7 by Materials Project

description: Nd3NiGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share a cornercorner with one NiS6 octahedra, corners with six equivalent NdS7 pentagonal bipyramids, corners with two equivalent GaS4 tetrahedra, an edgeedge with one NiS6 octahedra, edges with four equivalent NdS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Nd–S bond distances ranging from 2.83–3.05 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with three equivalent NdS7 pentagonal bipyramids, edges with three equivalent NdS7 pentagonal bipyramids, faces with two equivalent NiS6 octahedra, and faces with three equivalent NdS7 pentagonal bipyramids. There are three shorter (2.44 Å) and three longer (2.53 Å) Ni–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with six equivalent NdS7 pentagonal bipyramids and edges with three equivalent NdS7 pentagonal bipyramids. There are one shorter (2.26 Å) and three longer (2.29 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Ga3+ atom. In the second S2- site, S2- is bonded to three equivalent Nd3+ and one Ga3+ atom to form distorted corner-sharing SNd3Ga tetrahedra. In the third S2- site, S2- is bonded to three equivalent Nd3+ and two equivalent Ni2+ atoms to form distorted SNd3Ni2 square pyramids that share corners with two equivalent SNd3Ni2 square pyramids, corners with three equivalent SNd3Ga tetrahedra, edges with four equivalent SNd3Ni2 square pyramids, and faces with two equivalent SNd3Ni2 square pyramids.