cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1304211
title: Materials Data on Zr2N2O by Materials Project

description: Zr2ON2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, corner, and face-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Zr–N bond distances ranging from 2.12–2.31 Å. There are one shorter (2.11 Å) and one longer (2.36 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, corner, and face-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Zr–N bond distances ranging from 2.07–2.30 Å. There are one shorter (2.19 Å) and one longer (2.43 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted edge, corner, and face-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Zr–N bond distances ranging from 2.11–2.27 Å. There are one shorter (2.17 Å) and one longer (2.41 Å) Zr–O bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two equivalent OZr4 trigonal pyramids, corners with four NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted see-saw-like geometry to four Zr4+ atoms. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two equivalent NZr4 trigonal pyramids, corners with two equivalent OZr4 trigonal pyramids, and edges with two NZr4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with eight NZr4 trigonal pyramids and edges with two equivalent NZr4 trigonal pyramids.
DOI: 10.17188/1304217
title: Materials Data on V3Zn2O8 (SG:166) 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: 10.17188/1304225
title: Materials Data on LiNbCuO4 by Materials Project

description: LiNbCuO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NbO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent CuO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.52 Å. Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There is two shorter (1.88 Å) and two longer (1.89 Å) Nb–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent NbO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Nb5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1304227
title: Materials Data on Li2V5CoO12 (SG:5) 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: 10.17188/1304228
title: Materials Data on Li2V5NiO12 by Materials Project

description: Li2V5NiO12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with four equivalent VO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.17–2.34 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.08 Å) Li–O bond lengths. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO4 tetrahedra, corners with four equivalent VO5 trigonal bipyramids, edges with two equivalent NiO6 octahedra, and edges with two equivalent LiO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 1.84–2.08 Å. In the second V4+ site, V4+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three equivalent VO4 tetrahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of V–O bond distances ranging from 1.88–2.24 Å. In the third V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent NiO6 octahedra, corners with two equivalent LiO6 pentagonal pyramids, and corners with three equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–64°. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with four equivalent VO4 tetrahedra, edges with two equivalent VO6 octahedra, an edgeedge with one LiO6 pentagonal pyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.06–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two V4+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLiV2Ni tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V4+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one Ni2+ atom.
DOI: 10.17188/1304229
title: Materials Data on Sc2H6(SeO4)3 by Materials Project

description: Sc2H6(SeO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.15 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.23 Å) Sc–O bond lengths. There are two 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 0.99 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. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Se4+ atom.
DOI: 10.17188/1304230
title: Materials Data on Li4Cu2C4SO16 by Materials Project

description: Li4Cu2C4SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–78°. There are a spread of Li–O bond distances ranging from 2.11–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–78°. There are a spread of Li–O bond distances ranging from 2.14–2.28 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with four LiO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.03–2.08 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with four LiO6 octahedra. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one C4+ atom.
DOI: 10.17188/1304232
title: Materials Data on Na(BH)5 by Materials Project

description: Na2(BH)9BH crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four boranediylradical molecules and two Na2(BH)9 ribbons oriented in the (1, 0, 0) direction. In each Na2(BH)9 ribbon, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to six H atoms. There are a spread of Na–H bond distances ranging from 2.09–2.61 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven H atoms. There are a spread of Na–H bond distances ranging from 2.40–2.70 Å. There are nine inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.19 Å. In the sixth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the seventh B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the eighth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the ninth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. There are nine inequivalent H sites. In the first H site, H is bonded in a 3-coordinate geometry to two Na and one B atom. In the second H site, H is bonded in a distorted single-bond geometry to two equivalent Na and one B atom. In the third H site, H is bonded in a 2-coordinate geometry to two Na and one B atom. In the fourth H site, H is bonded in a linear geometry to one Na and one B atom. In the fifth H site, H is bonded in a linear geometry to one Na and one B atom. In the sixth H site, H is bonded in a distorted water-like geometry to one Na and one B atom. In the seventh H site, H is bonded in a distorted single-bond geometry to two Na and one B atom. In the eighth H site, H is bonded in a single-bond geometry to one Na and one B atom. In the ninth H site, H is bonded in a distorted single-bond geometry to one Na and one B atom.
DOI: 10.17188/1304237
title: Materials Data on WN2 by Materials Project

description: WN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.86–1.89 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.86–1.89 Å. In the third W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.86–1.88 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two W6+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two W6+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two W6+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to two W6+ atoms.
DOI: 10.17188/1304238
title: Materials Data on V2O5 (SG:43) 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: 10.17188/1304240
title: Materials Data on Mn3SbO8 by Materials Project

description: Mn3SbO8 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Mn3SbO8 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent SbO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent SbO6 octahedra and edges with four equivalent MnO6 octahedra. There is two shorter (1.96 Å) and four longer (2.03 Å) Mn–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with six MnO6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.67+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+3.67+ and one Sb5+ atom.
DOI: 10.17188/1304241
title: Materials Data on Li2SbS2 by Materials Project

description: Li2SbS2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a water-like geometry to two S atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in an L-shaped geometry to two S atoms. There are one shorter (2.51 Å) and one longer (2.60 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Li–S bond distances ranging from 2.46–2.66 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to two Sb2- and three S atoms. Both Li–Sb bond lengths are 2.97 Å. There are a spread of Li–S bond distances ranging from 2.43–2.47 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 3-coordinate geometry to one Li1+ and two S atoms. There are one shorter (2.44 Å) and one longer (2.50 Å) Sb–S bond lengths. In the second Sb2- site, Sb2- is bonded in a 3-coordinate geometry to one Li1+ and two S atoms. There are one shorter (2.45 Å) and one longer (2.50 Å) Sb–S bond lengths. There are four inequivalent S sites. In the first S site, S is bonded in a 4-coordinate geometry to three Li1+ and one Sb2- atom. In the second S site, S is bonded in a 3-coordinate geometry to two Li1+ and one Sb2- atom. In the third S site, S is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one Sb2- atom. In the fourth S site, S is bonded in a 3-coordinate geometry to two Li1+ and one Sb2- atom.
DOI: 10.17188/1304249
title: Materials Data on LiFeF4 (SG:63) 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: 10.17188/1304250
title: Materials Data on Ag3IrO4 by Materials Project

description: IrAg3O4 is Orthorhombic Perovskite-like structured and crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Ir5+ is bonded to six O2- atoms to form edge-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.96–2.01 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.44 Å) and two longer (2.45 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.18 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.33–2.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ir5+ and four Ag1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ir5+ and two equivalent Ag1+ atoms.
DOI: 10.17188/1304251
title: Materials Data on Li2Nb2(PO4)3 by Materials Project

description: Li2Nb2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.17 Å. Nb+3.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.05–2.15 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–40°. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–43°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb+3.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+3.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Nb+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb+3.50+, and one P5+ atom.
DOI: 10.17188/1304253
title: Materials Data on ZrO2 by Materials Project

description: ZrO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zr–O bond distances ranging from 2.11–2.18 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Zr–O bond distances ranging from 2.10–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Zr4+ atoms.