cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1300210
title: Materials Data on V2Ni3Te3O16 by Materials Project

description: V2Ni3Te3O16 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.31 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.56 Å. There are two inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with four equivalent TeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.08–2.11 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with two equivalent NiO6 octahedra and edges with two equivalent TeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.18 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with two equivalent NiO6 octahedra and edges with two equivalent TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.90–2.03 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with four equivalent NiO6 octahedra. There are a spread of Te–O bond distances ranging from 1.91–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Ni+3.33+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ni+3.33+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni+3.33+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni+3.33+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+, one Ni+3.33+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two equivalent Te4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Ni+3.33+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Ni+3.33+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni+3.33+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Ni+3.33+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Ni+3.33+ atoms.
DOI: 10.17188/1300211
title: Materials Data on Li5Nb2Co5O12 (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: 10.17188/1300212
title: Materials Data on Li4Ni3WO8 (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: 10.17188/1300213
title: Materials Data on Li2MnP2O7 by Materials Project

description: Li2MnP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.30 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.35 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 three equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1300214
title: Materials Data on Na3NiPCO7 by Materials Project

description: Na3NiCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.84 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.84 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.19 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–49°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ni2+, and one P5+ atom.
DOI: 10.17188/1300215
title: Materials Data on LiVSn3(PO4)6 by Materials Project

description: LiVSn3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.46 Å) and three longer (2.48 Å) Li–O bond lengths. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (1.92 Å) V–O bond length. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.06 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.08 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–39°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom.
DOI: 10.17188/1300216
title: Materials Data on Li4Ni5SnO12 (SG:12) 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: 10.17188/1300217
title: Materials Data on Li2VCoO4 (SG: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: 10.17188/1300218
title: Materials Data on Li2Ni3BiO8 by Materials Project

description: Li2Ni3BiO8 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent BiO6 octahedra and corners with nine equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There is one shorter (1.97 Å) and three longer (2.01 Å) Li–O bond length. Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent BiO6 octahedra, and edges with four equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.94–2.05 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent NiO6 octahedra. All Bi–O bond lengths are 2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ni+3.67+, and one Bi3+ atom. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ni+3.67+ atoms to form distorted corner-sharing OLiNi3 tetrahedra.
DOI: 10.17188/1300220
title: Materials Data on Li4Cr5FeO12 (SG:12) 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: 10.17188/1300221
title: Materials Data on Ca2CeO4 by Materials Project

description: Ca2CeO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.62 Å. Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ce–O bond distances ranging from 2.23–2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one Ce4+ atom to form distorted corner-sharing OCa3Ce tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ce4+ atoms.
DOI: 10.17188/1300222
title: Materials Data on Na2SiSbCO7 by Materials Project

description: Na2SiCSbO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.64 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. C3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. Sb5+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.08–2.33 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one C3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one C3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Si4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Si4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Si4+, and one Sb5+ atom.
DOI: 10.17188/1300223
title: Materials Data on Li2AlVO4 (SG: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: 10.17188/1300224
title: Materials Data on Li4TiMn(WO6)2 (SG:1) 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: 10.17188/1300225
title: Materials Data on Li2VGaO4 (SG: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: 10.17188/1300226
title: Materials Data on Li2VFeO4 (SG: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: 10.17188/1300227
title: Materials Data on Li3MnV(PO4)3 (SG:1) 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: 10.17188/1300229
title: Materials Data on LiVBO4 by Materials Project

description: LiVBO4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent VO4 tetrahedra and corners with four equivalent BO4 tetrahedra. All Li–O bond lengths are 2.08 Å. V4+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent BO4 tetrahedra. All V–O bond lengths are 1.83 Å. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent VO4 tetrahedra. All B–O bond lengths are 1.48 Å. O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one V4+, and one B3+ atom.
DOI: 10.17188/1300230
title: Materials Data on Li3Fe(NiO2)4 (SG:12) 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: 10.17188/1300231
title: Materials Data on Na2CoPCO7 by Materials Project

description: Na2CoCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.69 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.09 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Co3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Co3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Co3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Co3+, and one P5+ atom.
DOI: 10.17188/1300232
title: Materials Data on Li4Ni3SnO8 (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: 10.17188/1300233
title: Materials Data on Li5Ni5(SbO6)2 (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: 10.17188/1300234
title: Materials Data on Fe(SbO3)4 (SG:1) 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: 10.17188/1300235
title: Materials Data on Eu3NbO7 by Materials Project

description: Eu3NbO7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.37–2.73 Å. In the second Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three EuO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Eu–O bond distances ranging from 2.19–2.67 Å. In the third Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three EuO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–43°. There are a spread of Eu–O bond distances ranging from 2.30–2.72 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four EuO7 pentagonal bipyramids, and edges with four EuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Nb–O bond distances ranging from 1.93–2.08 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of corner and edge-sharing OEu4 tetrahedra. In the second O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of corner and edge-sharing OEu4 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Eu3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Eu3+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded to three Eu3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OEu3Nb tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded to three Eu3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OEu3Nb tetrahedra.
DOI: 10.17188/1300236
title: Materials Data on Li2MnVO4 (SG: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