cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318088
title: Materials Data on CaLa2CoO6 (SG:148) 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: 10.17188/1318089
title: Materials Data on Ti4(CuO4)3 by Materials Project

description: Cu3Ti4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ti–O bond lengths are 1.99 Å. Cu+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.89 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu+2.67+ atom.
DOI: 10.17188/1318090
title: Materials Data on CaMn4O8 by Materials Project

description: CaMn4O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.39 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.99 Å) Mn–O bond length. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn+3.50+ atoms.
DOI: 10.17188/1318091
title: Materials Data on SbO2 by Materials Project

description: SbO2 is Cyanogen Chloride-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two antimony;dihydrate molecules. Sb is bonded in a linear geometry to two equivalent O atoms. Both Sb–O bond lengths are 1.87 Å. O is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1318092
title: Materials Data on Ba2AlSn3O7 (SG:47) 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: 10.17188/1318093
title: Materials Data on MnS2 by Materials Project

description: MnS2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mn4+ is bonded to four equivalent S2- atoms to form corner-sharing MnS4 tetrahedra. All Mn–S bond lengths are 2.10 Å. S2- is bonded in a bent 120 degrees geometry to two equivalent Mn4+ atoms.
DOI: 10.17188/1318094
title: Materials Data on AlSnO3 by Materials Project

description: SnAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one aluminum molecule and one SnO3 framework. In the SnO3 framework, Sn3+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.02 Å. O2- is bonded in a linear geometry to two equivalent Sn3+ atoms.
DOI: 10.17188/1318095
title: Materials Data on La2TiZnO6 by Materials Project

description: La2ZnTiO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.86 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 26°. All Ti–O bond lengths are 1.97 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. All Zn–O bond lengths are 2.11 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ti4+, and one Zn2+ atom.
DOI: 10.17188/1318096
title: Materials Data on FeS2 by Materials Project

description: FeS2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S+1.50- atoms to form corner-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.08 Å. S+1.50- is bonded in a bent 120 degrees geometry to two equivalent Fe3+ atoms.
DOI: 10.17188/1318097
title: Materials Data on CaMoF6 (SG:148) 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: 10.17188/1318098
title: Materials Data on V2O5 by Materials Project

description: V2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms.
DOI: 10.17188/1318099
title: Materials Data on VO2 by Materials Project

description: VO2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is three shorter (1.82 Å) and one longer (1.94 Å) V–O bond length. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO4 tetrahedra and edges with four equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.84–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four V4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent V4+ atoms.
DOI: 10.17188/1318100
title: Materials Data on Ba2AlV3O8 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: 10.17188/1318101
title: Materials Data on MnO2 by Materials Project

description: MnO2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (1.95 Å) and one longer (2.08 Å) Mn–O bond lengths. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Mn4+ atoms.
DOI: 10.17188/1318102
title: Materials Data on CaLa2VO6 by Materials Project

description: CaLa2VO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 32°. All Ca–O bond lengths are 2.29 Å. La3+ is bonded in a 3-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.38 Å) and three longer (2.69 Å) La–O bond lengths. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 32°. All V–O bond lengths are 1.97 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent La3+, and one V4+ atom.
DOI: 10.17188/1318103
title: Materials Data on MoO3 by Materials Project

description: MoO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two MoO3 sheets oriented in the (0, 0, 1) direction. Mo6+ is bonded to five O2- atoms to form corner-sharing MoO5 trigonal bipyramids. There is two shorter (1.78 Å) and three longer (2.04 Å) Mo–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mo6+ atoms.
DOI: 10.17188/1318104
title: Materials Data on CrO3 by Materials Project

description: CrO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two CrO3 sheets oriented in the (0, 0, 1) direction. Cr6+ is bonded to five O2- atoms to form corner-sharing CrO5 trigonal bipyramids. There is two shorter (1.71 Å) and three longer (1.98 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Cr6+ atoms.
DOI: 10.17188/1318105
title: Materials Data on Ca2CrN3 by Materials Project

description: Ca2CrN3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.48–2.59 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.38–2.50 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.39–2.52 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.67 Å) and one longer (1.82 Å) Cr–N bond length. In the second Cr5+ site, Cr5+ is bonded in a trigonal planar geometry to three N3- atoms. All Cr–N bond lengths are 1.72 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two Ca2+ and one Cr5+ atom. In the second N3- site, N3- is bonded in a square co-planar geometry to three Ca2+ and one Cr5+ atom. In the third N3- site, N3- is bonded to five Ca2+ and one Cr5+ atom to form distorted corner-sharing NCa5Cr octahedra. The corner-sharing octahedral tilt angles are 14°. In the fourth N3- site, N3- is bonded in a distorted square co-planar geometry to three Ca2+ and one Cr5+ atom.
DOI: 10.17188/1318106
title: Materials Data on Mn2Nb2ZnO9 by Materials Project

description: Nb2Mn2ZnO9 is zeta iron carbide-derived structured and crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six MnO6 octahedra and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are three shorter (1.98 Å) and three longer (2.08 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six MnO6 octahedra and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are three shorter (1.99 Å) and three longer (2.07 Å) Nb–O bond lengths. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NbO6 octahedra and edges with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There is three shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NbO6 octahedra and edges with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. All Mn–O bond lengths are 2.19 Å. Zn2+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Zn–O bond lengths are 1.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nb5+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Mn3+ atoms.
DOI: 10.17188/1318107
title: Materials Data on TiO2 (SG:160) 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: 10.17188/1318108
title: Materials Data on Ba2Co3O8 (SG:123) 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: 10.17188/1318109
title: Materials Data on Ca5(CrN3)2 (SG: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: 10.17188/1318112
title: Materials Data on Zn(CoS2)4 by Materials Project

description: Zn(CoS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Co–S bond lengths are 2.28 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six S2- atoms to form CoS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six CoS6 octahedra. There are four shorter (2.24 Å) and two longer (2.27 Å) Co–S bond lengths. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent CoS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Zn–S bond lengths are 2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Co+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Co+3.50+ atoms.
DOI: 10.17188/1318113
title: Materials Data on Ca(CoS2)2 by Materials Project

description: Ca(CoS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. All Ca–S bond lengths are 2.61 Å. Co3+ is bonded to six equivalent S2- atoms to form distorted CoS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent CoS6 octahedra. There are four shorter (2.31 Å) and two longer (2.32 Å) Co–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Co3+ atoms to form a mixture of edge and corner-sharing SCaCo3 tetrahedra.
DOI: 10.17188/1318114
title: Materials Data on MgTi2O5 by Materials Project

description: MgTi2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.24–2.55 Å. Ti4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.74–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ti4+ atoms to form distorted corner-sharing OMg2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mg2+ and one Ti4+ atom.
DOI: 10.17188/1318115
title: Materials Data on MgTi2O4 by Materials Project

description: MgTi2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.19–2.62 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Ti–O bond distances ranging from 1.94–2.12 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Ti–O bond distances ranging from 2.00–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three Ti3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ti3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ti3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Ti3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ti3 trigonal bipyramids.
DOI: 10.17188/1318116
title: Materials Data on BaYTi4O7 (SG:186) 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: 10.17188/1318117
title: Materials Data on CrF6 (SG:148) 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: 10.17188/1318118
title: Materials Data on CaCo(SiO3)2 (SG:15) 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: 10.17188/1318119
title: Materials Data on Y2Mn2O7 (SG:227) 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: 10.17188/1318120
title: Materials Data on YSbO3 by Materials Project

description: YSbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y3+ is bonded to twelve equivalent O2- atoms to form YO12 cuboctahedra that share corners with twelve equivalent YO12 cuboctahedra, faces with six equivalent YO12 cuboctahedra, and faces with eight equivalent SbO6 octahedra. All Y–O bond lengths are 3.01 Å. Sb3+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.13 Å. O2- is bonded in a linear geometry to four equivalent Y3+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1318121
title: Materials Data on VO2 by Materials Project

description: VO2 is Cyanogen Chloride-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two vanadium;dihydrate molecules. V4+ is bonded in a linear geometry to two equivalent O2- atoms. Both V–O bond lengths are 1.69 Å. O2- is bonded in a single-bond geometry to one V4+ atom.
DOI: 10.17188/1318122
title: Materials Data on AlNiO3 by Materials Project

description: NiAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent AlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.83 Å. Al3+ is bonded to twelve equivalent O2- atoms to form AlO12 cuboctahedra that share corners with twelve equivalent AlO12 cuboctahedra, faces with six equivalent AlO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. All Al–O bond lengths are 2.59 Å. O2- is bonded in a linear geometry to two equivalent Ni3+ and four equivalent Al3+ atoms.
DOI: 10.17188/1318123
title: Materials Data on CaP4W3O14 (SG:14) 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: 10.17188/1318124
title: Materials Data on NiN by Materials Project

description: NiN crystallizes in the tetragonal P4_2/mmc space group. The structure is one-dimensional and consists of two NiN ribbons oriented in the (1, 0, 0) direction. Ni3+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.68 Å. N3- is bonded in a linear geometry to two equivalent Ni3+ atoms.