cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683353
title: Materials Data on TbSbPd by Materials Project

description: TbPdSb crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Sb atoms. There are three shorter (2.95 Å) and three longer (3.61 Å) Tb–Pd bond lengths. There are three shorter (3.14 Å) and three longer (3.36 Å) Tb–Sb bond lengths. Pd is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Sb atoms. There are three shorter (2.77 Å) and one longer (2.95 Å) Pd–Sb bond lengths. Sb is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Pd atoms.
DOI: 10.17188/1683354
title: Materials Data on Pr2CdSb4 by Materials Project

description: Pr2CdSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.27 Å) and four longer (3.38 Å) Pr–Sb bond lengths. Cd2+ is bonded to four equivalent Sb2- atoms to form corner-sharing CdSb4 tetrahedra. All Cd–Sb bond lengths are 2.89 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.11 Å. In the second Sb2- site, Sb2- is bonded to four equivalent Pr3+ and two equivalent Cd2+ atoms to form a mixture of distorted edge, face, and corner-sharing SbPr4Cd2 pentagonal pyramids.
DOI: 10.17188/1683355
title: Materials Data on CaV2CoO7 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: 10.17188/1683356
title: Materials Data on VZnSiO5 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: 10.17188/1683357
title: Materials Data on V3NiO8 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: 10.17188/1683358
title: Materials Data on NaV5O10 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: 10.17188/1683359
title: Materials Data on La3Cd by Materials Project

description: La3Cd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to eight equivalent La and four equivalent Cd atoms. There are a spread of La–La bond distances ranging from 3.44–3.85 Å. There are two shorter (3.46 Å) and two longer (3.65 Å) La–Cd bond lengths. Cd is bonded to twelve equivalent La atoms to form a mixture of corner and face-sharing CdLa12 cuboctahedra.
DOI: 10.17188/1683360
title: Materials Data on CaMn2O4 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: 10.17188/1683361
title: Materials Data on ZrScB24 by Materials Project

description: ScZrB24 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc2+ is bonded in a 12-coordinate geometry to twenty-four B+0.25- atoms. There are a spread of Sc–B bond distances ranging from 2.64–2.87 Å. Zr4+ is bonded in a 12-coordinate geometry to twenty-four B+0.25- atoms. There are a spread of Zr–B bond distances ranging from 2.66–2.86 Å. There are six inequivalent B+0.25- sites. In the first B+0.25- site, B+0.25- is bonded in a 7-coordinate geometry to one Sc2+, one Zr4+, and five B+0.25- atoms. There are a spread of B–B bond distances ranging from 1.69–1.79 Å. In the second B+0.25- site, B+0.25- is bonded in a 7-coordinate geometry to two equivalent Sc2+ and five B+0.25- atoms. There is one shorter (1.69 Å) and four longer (1.77 Å) B–B bond length. In the third B+0.25- site, B+0.25- is bonded in a 7-coordinate geometry to two equivalent Zr4+ and five B+0.25- atoms. There are a spread of B–B bond distances ranging from 1.68–1.78 Å. In the fourth B+0.25- site, B+0.25- is bonded in a 7-coordinate geometry to two equivalent Zr4+ and five B+0.25- atoms. Both B–B bond lengths are 1.78 Å. In the fifth B+0.25- site, B+0.25- is bonded in a 7-coordinate geometry to two equivalent Sc2+ and five B+0.25- atoms. Both B–B bond lengths are 1.78 Å. In the sixth B+0.25- site, B+0.25- is bonded in a 5-coordinate geometry to one Sc2+, one Zr4+, and five B+0.25- atoms. There are a spread of B–B bond distances ranging from 1.69–1.78 Å.
DOI: 10.17188/1683362
title: Materials Data on B by Materials Project

description: B is alpha boron-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are five inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.76–2.05 Å. In the second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.67–1.81 Å. In the third B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.66 Å) and two longer (1.78 Å) B–B bond length. In the fourth B site, B is bonded in a 7-coordinate geometry to seven B atoms. There is one shorter (1.74 Å) and one longer (1.90 Å) B–B bond length. In the fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. The B–B bond length is 1.73 Å.
DOI: 10.17188/1683363
title: Materials Data on HfTe3Se8 by Materials Project

description: HfTe3Se8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Hf4+ is bonded to six Se2- atoms to form distorted edge-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.55–2.86 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to five Se2- atoms to form distorted edge-sharing TeSe5 square pyramids. There are a spread of Te–Se bond distances ranging from 2.60–3.42 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Te–Se bond distances ranging from 2.67–2.97 Å. In the third Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Te–Se bond distances ranging from 2.61–3.49 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Hf4+ and two Te4+ atoms. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to two Te4+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to one Hf4+ and one Te4+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Te4+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hf4+ and one Te4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to two Te4+ atoms.
DOI: 10.17188/1683364
title: Materials Data on La9In(SiS7)3 by Materials Project

description: La9In(SiS7)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.17 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.85–3.20 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.13 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.20 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.13 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.17 Å. In3+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.65 Å) and three longer (2.67 Å) In–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.12 Å) and three longer (2.15 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one In3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one In3+ atom. The S–In bond length is 2.67 Å. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one In3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one In3+ atom. The S–In bond length is 2.65 Å. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom.
DOI: 10.17188/1683365
title: Materials Data on H6C8I3NO5 by Materials Project

description: (C)2CNH2CHO2(CI1)2C2H3O3I crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight formic acid molecules, sixteen iodomethane molecules, sixteen methane molecules, eight methylamine molecules, and eight C2H3O3I clusters. In each C2H3O3I cluster, there are two inequivalent C+1.25+ sites. In the first C+1.25+ site, C+1.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.32 Å) C–O bond length. In the second C+1.25+ site, C+1.25+ is bonded in a distorted single-bond geometry to one I1- atom. The C–I bond length is 2.11 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.54 Å) H–O bond length. 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 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C+1.25+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+1.25+, one H1+, and one I1- atom. The O–I bond length is 3.46 Å. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. I1- is bonded in a 2-coordinate geometry to one C+1.25+ and one O2- atom.
DOI: 10.17188/1683366
title: Materials Data on RbCuS3 by Materials Project

description: RbCuS3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five S+0.67- atoms. There are four shorter (3.22 Å) and one longer (3.28 Å) Rb–S bond lengths. Cu1+ is bonded to six S+0.67- atoms to form a mixture of distorted edge and corner-sharing CuS6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Cu–S bond distances ranging from 2.28–2.53 Å. There are three inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent Cu1+ atoms. In the second S+0.67- site, S+0.67- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Cu1+ atoms. In the third S+0.67- site, S+0.67- is bonded in an L-shaped geometry to two equivalent Cu1+ atoms.
DOI: 10.17188/1683367
title: Materials Data on AlH16(C3O7)2 by Materials Project

description: (C)3AlC3H16O14 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of forty-eight methane molecules and one AlC3H16O14 framework. In the AlC3H16O14 framework, Al3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.88–1.93 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C+1.50+ site, C+1.50+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.57 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one C+1.50+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one C+1.50+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C+1.50+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to four H1+ atoms.
DOI: 10.17188/1683368
title: Materials Data on Mg(WS2)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: 10.17188/1683369
title: Materials Data on TmCoSn by Materials Project

description: TmCoSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 9-coordinate geometry to four equivalent Co and six equivalent Sn atoms. There are a spread of Tm–Co bond distances ranging from 2.90–3.09 Å. There are a spread of Tm–Sn bond distances ranging from 3.08–3.25 Å. Co is bonded in a 8-coordinate geometry to four equivalent Tm and four equivalent Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.59–2.65 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Co atoms.
DOI: 10.17188/1683370
title: Materials Data on Gd2SnAu2 by Materials Project

description: Gd2Au2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.98 Å) and four longer (3.10 Å) Gd–Au bond lengths. All Gd–Sn bond lengths are 3.53 Å. Au is bonded in a 9-coordinate geometry to six equivalent Gd, one Au, and two equivalent Sn atoms. The Au–Au bond length is 2.83 Å. Both Au–Sn bond lengths are 3.13 Å. Sn is bonded to eight equivalent Gd and four equivalent Au atoms to form a mixture of face and corner-sharing SnGd8Au4 cuboctahedra.
DOI: 10.17188/1683371
title: Materials Data on Cd3B4(PbO4)3 by Materials Project

description: Pb3Cd3(BO3)4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.50 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, one B3+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cd2+, one B3+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+, one B3+, and one Pb2+ atom.
DOI: 10.17188/1683372
title: Materials Data on Ca(GaP)2 by Materials Project

description: Ca(GaP)2 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Ca(GaP)2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded to six equivalent P3- atoms to form edge-sharing CaP6 octahedra. All Ca–P bond lengths are 2.93 Å. Ga2+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. All Ga–P bond lengths are 2.45 Å. P3- is bonded to three equivalent Ca2+ and three equivalent Ga2+ atoms to form a mixture of edge and corner-sharing PCa3Ga3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1683373
title: Materials Data on SrN2 by Materials Project

description: SrN2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr2+ is bonded in a distorted hexagonal planar geometry to six equivalent N1- atoms. There are four shorter (2.59 Å) and two longer (2.66 Å) Sr–N bond lengths. N1- is bonded in a distorted trigonal planar geometry to three equivalent Sr2+ atoms.
DOI: 10.17188/1683374
title: Materials Data on Na3CoBPO7 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: 10.17188/1683375
title: Materials Data on Li6Mn(FeO3)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: 10.17188/1683376
title: Materials Data on AlTc2Ge by Materials Project

description: Tc2AlGe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Tc2AlGe ribbons oriented in the (1, 0, 0) direction. Tc3- is bonded in a linear geometry to one Al3+ and one Ge3+ atom. The Tc–Al bond length is 2.53 Å. The Tc–Ge bond length is 2.38 Å. Al3+ is bonded in a linear geometry to two equivalent Tc3- atoms. Ge3+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1683377
title: Materials Data on CdNiO2 by Materials Project

description: NiCdO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with eight equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.28 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni2+ and four equivalent Cd2+ atoms to form a mixture of corner and edge-sharing OCd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ni2+ and two equivalent Cd2+ atoms to form OCd2Ni4 octahedra that share corners with six equivalent OCd2Ni4 octahedra and edges with twelve OCd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.