cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1307545
title: Materials Data on Li2MnNbO4 (SG:74) 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: 10.17188/1307546
title: Materials Data on NaFeO3 (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: 10.17188/1307547
title: Materials Data on Li2MnCr3O8 (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: 10.17188/1307548
title: Materials Data on YB12 by Materials Project

description: YB12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Y–B bond lengths are 2.79 Å. B is bonded in a 7-coordinate geometry to two equivalent Y and five equivalent B atoms. There is one shorter (1.72 Å) and four longer (1.79 Å) B–B bond length.
DOI: 10.17188/1307549
title: Materials Data on Fe10O9F11 (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: 10.17188/1307550
title: Materials Data on Fe2O3F (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: 10.17188/1307551
title: Materials Data on Li4Ti2Mn3Cu3O16 (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: 10.17188/1307552
title: Materials Data on LiFe6O7F5 (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: 10.17188/1307553
title: Materials Data on La4Al2O9 by Materials Project

description: La4Al2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.76 Å. In the second La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with five AlO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.40–2.51 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.82 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.85 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent LaO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–67°. There is two shorter (1.77 Å) and two longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent LaO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–67°. All Al–O bond lengths are 1.78 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the sixth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two La3+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom.
DOI: 10.17188/1307555
title: Materials Data on Na2SnO2 by Materials Project

description: Na2SnO2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.70 Å. In the second Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.80 Å. Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.04–2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Sn2+ atom to form a mixture of corner and edge-sharing ONa5Sn octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Sn2+ atoms.
DOI: 10.17188/1307556
title: Materials Data on Na2FeO3 (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: 10.17188/1307557
title: Materials Data on FeOF (SG:4) 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: 10.17188/1307558
title: Materials Data on Na6V2B4SO16 by Materials Project

description: Na6V2B4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.53 Å. V5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All V–O bond lengths are 1.96 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. S4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V5+, and one B3+ atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and one S4+ atom to form distorted edge-sharing ONa3S trigonal pyramids.
DOI: 10.17188/1307560
title: Materials Data on Li2V3CrO8 by Materials Project

description: Li2V3CrO8 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 to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.16–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.21–2.29 Å. 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 six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of V–O bond distances ranging from 1.94–2.03 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are four shorter (2.05 Å) and two longer (2.06 Å) V–O bond lengths. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.89–2.02 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with four LiO6 octahedra and edges with six VO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three V4+ atoms to form OLi2V3 square pyramids that share corners with five equivalent OLi2V3 square pyramids and edges with four equivalent OLi2V2Cr square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Cr2+ atom. In the third O2- site, O2- is bonded to two Li1+, two V4+, and one Cr2+ atom to form OLi2V2Cr square pyramids that share corners with five equivalent OLi2V2Cr square pyramids and edges with four equivalent OLi2V3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Cr2+ atom.
DOI: 10.17188/1307561
title: Materials Data on Li3V5Cr2O12 (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: 10.17188/1307562
title: Materials Data on Li3CuP2O7 by Materials Project

description: Li3CuP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–1.98 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.25 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.19 Å) Cu–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 PO4 tetrahedra and corners with four LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom.
DOI: 10.17188/1307570
title: Materials Data on TaNbO5 by Materials Project

description: NbTaO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four O2- atoms to form TaO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Ta–O bond distances ranging from 1.85–1.88 Å. In the second Ta5+ site, Ta5+ is bonded to four O2- atoms to form TaO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Ta–O bond distances ranging from 1.84–1.88 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TaO4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Nb–O bond distances ranging from 1.92–2.10 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TaO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1307571
title: Materials Data on Li2FeF4 (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: 10.17188/1307572
title: Materials Data on Li3Fe2(CuO4)2 by Materials Project

description: Li3Fe2(CuO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (2.09 Å) and two longer (2.10 Å) Li–O bond lengths. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share edges with two equivalent CuO6 octahedra and edges with four FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.15–2.19 Å. In the third Li site, Li is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.22 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CuO6 octahedra. There are four shorter (1.99 Å) and two longer (2.16 Å) Fe–O bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted square co-planar geometry to four O atoms. There is two shorter (1.87 Å) and two longer (1.88 Å) Cu–O bond length. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with four FeO6 octahedra. There are four shorter (1.87 Å) and two longer (2.47 Å) Cu–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to three Li and two Fe atoms to form distorted OLi3Fe2 square pyramids that share corners with five equivalent OLi3Fe2 square pyramids and edges with four equivalent OLi2Fe2Cu square pyramids. In the second O site, O is bonded to two Li, two Fe, and one Cu atom to form distorted OLi2Fe2Cu square pyramids that share corners with five equivalent OLi2Fe2Cu square pyramids and edges with four equivalent OLi3Fe2 square pyramids. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Fe, and two Cu atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to one Li, one Fe, and two Cu atoms.
DOI: 10.17188/1307573
title: Materials Data on Mn2OF3 (SG:74) 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: 10.17188/1307574
title: Materials Data on Co2O3F (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: 10.17188/1307576
title: Materials Data on Na3NiO3 (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: 10.17188/1307577
title: Materials Data on Fe6OF11 (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: 10.17188/1307580
title: Materials Data on Pd4Se by Materials Project

description: Pd4Se crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Pd is bonded in a 2-coordinate geometry to two equivalent Se atoms. There are one shorter (2.50 Å) and one longer (2.54 Å) Pd–Se bond lengths. Se is bonded in a 8-coordinate geometry to eight equivalent Pd atoms.
DOI: 10.17188/1307583
title: Materials Data on Li9Cu2(HO2)4 by Materials Project

description: Li9Cu2(HO2)4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, 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 1.92–2.01 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the third 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 1.95–2.08 Å. In the fourth 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 1.90–2.18 Å. In the fifth 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 2.03–2.34 Å. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.29 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.77 Å) and one longer (1.78 Å) Cu–O bond length. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.77 Å) and one longer (1.78 Å) Cu–O bond length. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cu+1.50+ atom. In the second O2- site, O2- is bonded to four Li1+ and one Cu+1.50+ atom to form corner-sharing OLi4Cu trigonal bipyramids. In the third O2- site, O2- is bonded in a distorted single-bond geometry to six Li1+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cu+1.50+ atom. In the fifth O2- site, O2- is bonded to four Li1+ and one Cu+1.50+ atom to form corner-sharing OLi4Cu trigonal bipyramids. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five Li1+ and one H1+ atom.