cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1308159
title: Materials Data on Mn3OF5 (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: 10.17188/1308160
title: Materials Data on Fe6OF11 (SG:38) 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: 10.17188/1308161
title: Materials Data on V6O5F19 (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: 10.17188/1308162
title: Materials Data on Na5Mn2O8 (SG:62) 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: 10.17188/1308163
title: Materials Data on Li2MnSiO4 (SG:62) 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: 10.17188/1308164
title: Materials Data on Li10Mn(SiO5)2 (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: 10.17188/1308165
title: Materials Data on Li2FeOF3 (SG:8) 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: 10.17188/1308166
title: Materials Data on Ti2CdO5 by Materials Project

description: Ti2CdO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Ti–O bond distances ranging from 1.83–2.29 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.18–2.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Cd2+ atom. In the second O2- site, O2- is bonded to three equivalent Ti4+ and one Cd2+ atom to form distorted OTi3Cd trigonal pyramids that share a cornercorner with one OTi2Cd2 tetrahedra, corners with three equivalent OTi3Cd trigonal pyramids, edges with two equivalent OTi2Cd2 tetrahedra, and edges with two equivalent OTi3Cd trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Cd2+ atoms to form distorted OTi2Cd2 tetrahedra that share corners with two equivalent OTi2Cd2 tetrahedra, corners with two equivalent OTi3Cd trigonal pyramids, and edges with four equivalent OTi3Cd trigonal pyramids.
DOI: 10.17188/1308167
title: Materials Data on LiCr(Si2O5)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: 10.17188/1308168
title: Materials Data on LiCrP3H8O13 (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: 10.17188/1308169
title: Materials Data on Li2VF5 (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: 10.17188/1308170
title: Materials Data on NbCr3(PO4)6 (SG:146) 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: 10.17188/1308171
title: Materials Data on LiMn3(P3O10)2 (SG:41) 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: 10.17188/1308172
title: Materials Data on LiCrPH2O5 (SG:29) 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: 10.17188/1308173
title: Materials Data on Li3Mn4(BO3)4 (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: 10.17188/1308174
title: Materials Data on Li3Mn4(BO3)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: 10.17188/1308175
title: Materials Data on ReH8(I3N)2 by Materials Project

description: ReI6(NH4)2 is Fluorite structured and crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of four ammonium molecules and two hexa-iodo rhenium molecules.
DOI: 10.17188/1308177
title: Materials Data on LiB3H3SeO9 by Materials Project

description: LiB3H3SeO9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent SeO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are two shorter (1.98 Å) and two longer (2.03 Å) Li–O bond lengths. In the second Li site, Li is bonded to four O atoms to form LiO4 trigonal pyramids that share corners with two equivalent SeO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are two shorter (2.01 Å) and two longer (2.09 Å) Li–O bond lengths. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. Se is bonded to four O atoms to form distorted SeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two LiO4 trigonal pyramids. There are a spread of Se–O bond distances ranging from 1.67–1.91 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one B, and one H atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one B, and one H atom. In the third O site, O is bonded in a distorted T-shaped geometry to two Li and one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one H and one Se atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one B and one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one B and one Se atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms.
DOI: 10.17188/1308178
title: Materials Data on AgIO3 by Materials Project

description: AgIO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag1+ is bonded to six O2- atoms to form corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Ag–O bond distances ranging from 2.46–2.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ag1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.
DOI: 10.17188/1308179
title: Materials Data on Li2CuP3(HO5)2 by Materials Project

description: Li2CuP3(HO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.77 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CuO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.36 Å. Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with three PO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.01–2.20 Å. There are three 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 CuO4 tetrahedra, corners with two PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra, corners with two PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra, corners with two PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 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. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Cu1+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu1+, and one P5+ atom.
DOI: 10.17188/1308180
title: Materials Data on Li9V12Te7O48 (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: 10.17188/1308182
title: Materials Data on Ba(GaS2)2 by Materials Project

description: BaGa2S4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with twelve equivalent GaS4 tetrahedra and edges with six equivalent GaS4 tetrahedra. There are six shorter (3.59 Å) and six longer (3.63 Å) Ba–S bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.21 Å) and three longer (3.29 Å) Ba–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent BaS12 cuboctahedra, corners with four equivalent GaS4 tetrahedra, and an edgeedge with one BaS12 cuboctahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1308183
title: Materials Data on V2O3 (SG:61) 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: 10.17188/1308184
title: Materials Data on MgSb2H2F14 by Materials Project

description: MgSb2H2F14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with four SbF6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of Mg–F bond distances ranging from 1.96–2.01 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sb–F bond distances ranging from 1.89–1.96 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent MgF6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. H1+ is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 0.97 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one H1+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1308185
title: Materials Data on Na2FeO2 (SG:36) 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: 10.17188/1308186
title: Materials Data on Dy(Bi3O5)4 by Materials Project

description: Dy(Bi3O5)4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Dy3+ is bonded to four equivalent O2- atoms to form DyO4 tetrahedra that share corners with twelve BiO5 square pyramids. All Dy–O bond lengths are 2.20 Å. There are three inequivalent Bi+3.08+ sites. In the first Bi+3.08+ site, Bi+3.08+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one DyO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.54 Å. In the second Bi+3.08+ site, Bi+3.08+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one DyO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.55 Å. In the third Bi+3.08+ site, Bi+3.08+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one DyO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.54 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.08+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.08+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.08+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.08+ atoms. In the fifth O2- site, O2- is bonded to one Dy3+ and three Bi+3.08+ atoms to form corner-sharing ODyBi3 tetrahedra.
DOI: 10.17188/1308187
title: Materials Data on SbH4NCl6 by Materials Project

description: NH4SbCl6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ammonium molecules and four SbCl6 clusters. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.41 Å) and four longer (2.42 Å) Sb–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1308189
title: Materials Data on Li2Cu(PO3)3 by Materials Project

description: Li2Cu(PO3)3 crystallizes in the orthorhombic P2_12_12_1 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 six PO4 tetrahedra and edges with three equivalent CuO6 octahedra. There are a spread of Li–O bond distances ranging from 2.01–2.39 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.50 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent LiO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.12–2.64 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–75°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Cu1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu1+, and one P5+ atom.
DOI: 10.17188/1308190
title: Materials Data on Li2V2CrO6 (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: 10.17188/1308192
title: Materials Data on V2O3F (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