cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1266727
title: Materials Data on ZrNCl by Materials Project

description: ZrNCl crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three ZrNCl sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 7-coordinate geometry to four equivalent N3- and three equivalent Cl1- atoms. There are three shorter (2.15 Å) and one longer (2.19 Å) Zr–N bond lengths. All Zr–Cl bond lengths are 2.78 Å. N3- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing NZr4 tetrahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.
DOI: 10.17188/1266728
title: Materials Data on Fe7S8 by Materials Project

description: Fe7S8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.10–2.29 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Fe–S bond distances ranging from 2.18–2.38 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Fe–S bond distances ranging from 2.19–2.46 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–S bond distances ranging from 2.16–2.39 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms.
DOI: 10.17188/1266729
title: Materials Data on EuTl(MoO4)2 by Materials Project

description: EuTl(MoO4)2 crystallizes in the tetragonal P4/nnc space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Eu–O bond lengths are 2.44 Å. Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.80 Å. Tl1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Tl–O bond lengths are 3.10 Å. O2- is bonded in a 1-coordinate geometry to one Eu3+, one Mo6+, and one Tl1+ atom.
DOI: 10.17188/1266731
title: Materials Data on YCuPbS3 by Materials Project

description: YCuPbS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with two equivalent YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are four shorter (2.75 Å) and two longer (2.76 Å) Y–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent YS6 octahedra. There are two shorter (2.32 Å) and two longer (2.41 Å) Cu–S bond lengths. Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.04–3.70 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Y3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+, one Cu1+, and three equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+, one Cu1+, and three equivalent Pb2+ atoms.
DOI: 10.17188/1266732
title: Materials Data on La5NiPb3 by Materials Project

description: La5NiPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to two equivalent Ni and five equivalent Pb atoms. Both La–Ni bond lengths are 2.92 Å. There are a spread of La–Pb bond distances ranging from 3.38–3.93 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.45 Å. Ni is bonded to six equivalent La atoms to form face-sharing NiLa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine La atoms.
DOI: 10.17188/1266733
title: Materials Data on Ce3CuSnSe7 by Materials Project

description: Ce3CuSnSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.95–3.48 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.38 Å. Sn4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.57 Å) and three longer (2.60 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Ce3+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Ce3+ and one Cu1+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce3+ and one Sn4+ atom.
DOI: 10.17188/1266734
title: Materials Data on Cu2Te2Br2O5 by Materials Project

description: Cu2Te2O5Br2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Cu2+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. The Cu–Br bond length is 2.40 Å. Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Cu2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Te4+ atoms. Br1- is bonded in a distorted single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1266736
title: Materials Data on AsS by Materials Project

description: SAs is alpha Selenium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetraarsenic tetrasulfide molecules. there are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.26 Å. In the second As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.27 Å) As–S bond lengths. In the third As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.25 Å. In the fourth As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.26 Å. There are four 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 a water-like 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.
DOI: 10.17188/1266737
title: Materials Data on GaTe by Materials Project

description: GaTe is Hittorf-derived structured and crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two GaTe ribbons oriented in the (0, 1, 0) direction. there are three inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.69 Å) and two longer (2.71 Å) Ga–Te bond lengths. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.70 Å) and two longer (2.71 Å) Ga–Te bond lengths. In the third Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are two shorter (2.72 Å) and one longer (2.73 Å) Ga–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga2+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga2+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga2+ atoms.
DOI: 10.17188/1266739
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Keatite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms.
DOI: 10.17188/1266740
title: Materials Data on Zr5SiSb3 by Materials Project

description: Zr5SiSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.60+ sites. In the first Zr+2.60+ site, Zr+2.60+ is bonded to two equivalent Si4- and five equivalent Sb3- atoms to form distorted ZrSi2Sb5 pentagonal bipyramids that share corners with eight equivalent ZrSb6 octahedra, corners with eight equivalent ZrSi2Sb5 pentagonal bipyramids, edges with two equivalent ZrSi2Sb5 pentagonal bipyramids, faces with four equivalent ZrSb6 octahedra, and faces with six equivalent ZrSi2Sb5 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–56°. Both Zr–Si bond lengths are 2.69 Å. There are a spread of Zr–Sb bond distances ranging from 2.99–3.15 Å. In the second Zr+2.60+ site, Zr+2.60+ is bonded to six equivalent Sb3- atoms to form distorted ZrSb6 octahedra that share corners with six equivalent ZrSb6 octahedra, corners with twelve equivalent ZrSi2Sb5 pentagonal bipyramids, edges with three equivalent ZrSb6 octahedra, faces with two equivalent ZrSb6 octahedra, and faces with six equivalent ZrSi2Sb5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. All Zr–Sb bond lengths are 3.04 Å. Si4- is bonded to six equivalent Zr+2.60+ atoms to form face-sharing SiZr6 octahedra. Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.60+ atoms.
DOI: 10.17188/1266741
title: Materials Data on UPt by Materials Project

description: UPt crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of U–Pt bond distances ranging from 2.83–3.10 Å. In the second U site, U is bonded in a 5-coordinate geometry to seven Pt atoms. There are a spread of U–Pt bond distances ranging from 2.87–3.26 Å. In the third U site, U is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of U–Pt bond distances ranging from 2.83–3.08 Å. In the fourth U site, U is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of U–Pt bond distances ranging from 2.88–3.23 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 7-coordinate geometry to seven U and one Pt atom. The Pt–Pt bond length is 3.16 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to seven U and three Pt atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Pt–Pt bond lengths. In the third Pt site, Pt is bonded in a 7-coordinate geometry to seven U and one Pt atom. In the fourth Pt site, Pt is bonded in a 7-coordinate geometry to seven U and one Pt atom.
DOI: 10.17188/1266743
title: Materials Data on Cs3B12H12Br by Materials Project

description: Cs3B12H12Br crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to ten H+0.83+ and two equivalent Br1- atoms to form a mixture of distorted corner and face-sharing CsH10Br2 cuboctahedra. There are a spread of Cs–H bond distances ranging from 3.17–3.46 Å. Both Cs–Br bond lengths are 3.66 Å. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. There are two inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to three equivalent Cs1+ and one B1- atom. Br1- is bonded to six equivalent Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1266744
title: Materials Data on Ce3(AgSn)4 by Materials Project

description: Ce3Ag4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six Sn atoms to form distorted edge-sharing CeSn6 octahedra. There are four shorter (3.28 Å) and two longer (3.36 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six equivalent Ag and six Sn atoms. There are four shorter (3.34 Å) and two longer (3.45 Å) Ce–Ag bond lengths. There are two shorter (3.38 Å) and four longer (3.43 Å) Ce–Sn bond lengths. Ag is bonded in a 10-coordinate geometry to three equivalent Ce, one Ag, and four Sn atoms. The Ag–Ag bond length is 2.88 Å. There are a spread of Ag–Sn bond distances ranging from 2.76–2.90 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Ce and six equivalent Ag atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Ce, two equivalent Ag, and one Sn atom. The Sn–Sn bond length is 2.89 Å.
DOI: 10.17188/1266745
title: Materials Data on Sc2PbSe4 by Materials Project

description: Sc2PbSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ScSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sc–Se bond distances ranging from 2.69–2.78 Å. In the second Sc3+ site, Sc3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ScSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sc–Se bond distances ranging from 2.70–2.81 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.14–3.43 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sc3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Sc3+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sc3+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Sc3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1266746
title: Materials Data on Dy5Si4 by Materials Project

description: Dy5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded to six Si atoms to form distorted corner-sharing DySi6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Dy–Si bond distances ranging from 2.91–3.30 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Dy–Si bond distances ranging from 3.04–3.67 Å. In the third Dy site, Dy is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Dy–Si bond distances ranging from 2.86–3.03 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Dy and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Dy and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Dy and one Si atom. The Si–Si bond length is 2.51 Å.
DOI: 10.17188/1266747
title: Materials Data on Ho5Si4 by Materials Project

description: Ho5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to six Si atoms to form distorted corner-sharing HoSi6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ho–Si bond distances ranging from 2.89–3.28 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Ho–Si bond distances ranging from 3.02–3.63 Å. In the third Ho site, Ho is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ho–Si bond distances ranging from 2.84–3.01 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Ho and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Ho and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Ho and one Si atom. The Si–Si bond length is 2.51 Å.
DOI: 10.17188/1266748
title: Materials Data on Mn23C6 by Materials Project

description: Mn23C6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted cuboctahedral geometry to twelve equivalent Mn atoms. All Mn–Mn bond lengths are 2.46 Å. In the second Mn site, Mn is bonded in a distorted tetrahedral geometry to four equivalent Mn atoms. All Mn–Mn bond lengths are 2.38 Å. In the third Mn site, Mn is bonded in a trigonal non-coplanar geometry to one Mn and three equivalent C atoms. All Mn–C bond lengths are 2.06 Å. In the fourth Mn site, Mn is bonded in a bent 150 degrees geometry to one Mn and two equivalent C atoms. Both Mn–C bond lengths are 2.07 Å. C is bonded in a 8-coordinate geometry to eight Mn atoms.
DOI: 10.17188/1266749
title: Materials Data on Gd2SiO5 by Materials Project

description: Gd2SiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.79 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 hexagonal pyramids that share corners with two equivalent SiO4 tetrahedra, edges with six equivalent GdO7 hexagonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.30–2.57 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent GdO7 hexagonal pyramids and an edgeedge with one GdO7 hexagonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Gd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Gd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra.