cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1307359
title: Materials Data on Mn6O5F7 (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: 10.17188/1307360
title: Materials Data on Li2MnSiO4 (SG:33) 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: 10.17188/1307361
title: Materials Data on LiMnF4 (SG:60) 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: 10.17188/1307362
title: Materials Data on CeCrO3 (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: 10.17188/1307363
title: Materials Data on Li4V5Cr2O12 (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: 10.17188/1307364
title: Materials Data on LiCo2OF3 (SG:3) 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: 10.17188/1307365
title: Materials Data on Li4V3Cr2O10 (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: 10.17188/1307366
title: Materials Data on Li2VPO5 (SG:31) 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: 10.17188/1307367
title: Materials Data on Li2VP2HO8 (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: 10.17188/1307368
title: Materials Data on Li5V3F14 (SG:33) 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: 10.17188/1307369
title: Materials Data on LiMnF4 (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: 10.17188/1307370
title: Materials Data on LiMnP3H8O13 (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: 10.17188/1307371
title: Materials Data on LiMn2P2HO9 (SG:11) 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: 10.17188/1307372
title: Materials Data on Li2MnSiO4 (SG:152) 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: 10.17188/1307376
title: Materials Data on Li4V3Fe2Ni3O16 (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: 10.17188/1307377
title: Materials Data on Ca2FeP2(H2O3)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: 10.17188/1307386
title: Materials Data on UVC2 by Materials Project

description: UVC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U3+ is bonded to seven C4- atoms to form distorted UC7 pentagonal bipyramids that share corners with four equivalent UC7 pentagonal bipyramids, corners with three equivalent VC5 trigonal bipyramids, edges with four equivalent UC7 pentagonal bipyramids, edges with seven equivalent VC5 trigonal bipyramids, and faces with two equivalent UC7 pentagonal bipyramids. There are a spread of U–C bond distances ranging from 2.38–2.50 Å. V5+ is bonded to five C4- atoms to form VC5 trigonal bipyramids that share corners with three equivalent UC7 pentagonal bipyramids, corners with four equivalent VC5 trigonal bipyramids, edges with seven equivalent UC7 pentagonal bipyramids, and edges with two equivalent VC5 trigonal bipyramids. There are a spread of V–C bond distances ranging from 2.07–2.15 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent U3+ and three equivalent V5+ atoms to form CU3V3 octahedra that share corners with nine equivalent CU4V2 octahedra, edges with nine CU3V3 octahedra, and a faceface with one CU4V2 octahedra. The corner-sharing octahedra tilt angles range from 14–60°. In the second C4- site, C4- is bonded to four equivalent U3+ and two equivalent V5+ atoms to form a mixture of face, edge, and corner-sharing CU4V2 octahedra. The corner-sharing octahedra tilt angles range from 14–60°.
DOI: 10.17188/1307387
title: Materials Data on Li2MnH8(SO6)2 (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: 10.17188/1307388
title: Materials Data on Li2MnV(P2O7)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: 10.17188/1307390
title: Materials Data on Fe7(OF3)3 by Materials Project

description: Fe7(OF3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Fe+2.14+ sites. In the first Fe+2.14+ site, Fe+2.14+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Fe–F bond distances ranging from 1.84–2.17 Å. In the second Fe+2.14+ site, Fe+2.14+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.02 Å) and one longer (2.10 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 1.98–2.43 Å. In the third Fe+2.14+ site, Fe+2.14+ is bonded in a 2-coordinate geometry to one O2- and six F1- atoms. The Fe–O bond length is 2.32 Å. There are a spread of Fe–F bond distances ranging from 1.94–2.74 Å. In the fourth Fe+2.14+ site, Fe+2.14+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.73–2.14 Å. In the fifth Fe+2.14+ site, Fe+2.14+ is bonded in a 3-coordinate geometry to one O2- and three F1- atoms. The Fe–O bond length is 1.78 Å. There are a spread of Fe–F bond distances ranging from 1.98–2.46 Å. In the sixth Fe+2.14+ site, Fe+2.14+ is bonded in a 2-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.36 Å) and one longer (2.59 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 1.93–2.37 Å. In the seventh Fe+2.14+ site, Fe+2.14+ is bonded in a 4-coordinate geometry to one O2- and four F1- atoms. The Fe–O bond length is 1.94 Å. There are a spread of Fe–F bond distances ranging from 1.70–2.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Fe+2.14+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three Fe+2.14+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Fe+2.14+ and one F1- atom. The O–F bond length is 2.16 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two Fe+2.14+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Fe+2.14+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to three Fe+2.14+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Fe+2.14+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.14+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Fe+2.14+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.14+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to three Fe+2.14+ and one O2- atom. In the ninth F1- site, F1- is bonded in a distorted water-like geometry to two Fe+2.14+ atoms.
DOI: 10.17188/1307391
title: Materials Data on V3OF11 by Materials Project

description: VF4V2OF7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two V2OF7 sheets oriented in the (0, 0, 1) direction and one VF4 sheet oriented in the (0, 0, 1) direction. In each V2OF7 sheet, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of V–F bond distances ranging from 1.75–1.98 Å. In the second V+4.33+ site, V+4.33+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. The V–O bond length is 1.62 Å. There are a spread of V–F bond distances ranging from 1.84–1.96 Å. O2- is bonded in a single-bond geometry to one V+4.33+ atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the VF4 sheet, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There is two shorter (1.77 Å) and four longer (1.96 Å) V–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.33+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.33+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. The F–V bond length is 1.77 Å.
DOI: 10.17188/1307396
title: Materials Data on La2WO6 by Materials Project

description: La2WO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with three equivalent WO6 octahedra, an edgeedge with one WO6 octahedra, and edges with three equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of La–O bond distances ranging from 2.40–2.57 Å. In the second 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 2.36–2.75 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three equivalent LaO7 pentagonal bipyramids, and an edgeedge with one LaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of W–O bond distances ranging from 1.85–2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent W6+ atoms to form distorted OLa2W2 trigonal pyramids that share corners with two equivalent OLa4 tetrahedra, an edgeedge with one OLa4 tetrahedra, and edges with two equivalent OLa2W2 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent La3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one W6+ atom. In the sixth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with two equivalent OLa2W2 trigonal pyramids, edges with two equivalent OLa4 tetrahedra, and an edgeedge with one OLa2W2 trigonal pyramid.
DOI: 10.17188/1307397
title: Materials Data on Li14Fe4O13 by Materials Project

description: Li14Fe4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.67 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.20 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.02 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.13 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–1.98 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.16 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.94 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Fe3+ atom. In the second O2- site, O2- is bonded to three Li1+ and one Fe3+ atom to form distorted OLi3Fe tetrahedra that share corners with seven OLi4Fe2 octahedra and a cornercorner with one OLi3Fe trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–66°. In the third O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form OLi5Fe octahedra that share corners with four equivalent OLi3Fe tetrahedra and edges with three OLi4Fe2 octahedra. In the fourth O2- site, O2- is bonded to three Li1+ and one Fe3+ atom to form distorted OLi3Fe trigonal pyramids that share corners with six OLi4Fe2 octahedra and a cornercorner with one OLi3Fe tetrahedra. The corner-sharing octahedra tilt angles range from 57–67°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded to four Li1+ and two Fe3+ atoms to form distorted OLi4Fe2 octahedra that share corners with three equivalent OLi3Fe tetrahedra, corners with three equivalent OLi3Fe trigonal pyramids, and edges with two OLi4Fe2 octahedra. In the seventh O2- site, O2- is bonded to four Li1+ and two equivalent Fe3+ atoms to form OLi4Fe2 octahedra that share corners with six equivalent OLi3Fe trigonal pyramids and edges with two equivalent OLi4Fe2 octahedra.
DOI: 10.17188/1307398
title: Materials Data on Fe4O3F5 by Materials Project

description: Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There is one shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. There are two shorter (2.03 Å) and two longer (2.08 Å) Fe–F bond lengths. In the second Fe+2.75+ site, Fe+2.75+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. The Fe–O bond length is 1.99 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.15 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are two shorter (2.03 Å) and two longer (2.04 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.08 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. Both Fe–O bond lengths are 1.90 Å. There are two shorter (2.04 Å) and two longer (2.17 Å) Fe–F bond lengths. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. There are two shorter (2.13 Å) and one longer (2.20 Å) Fe–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms.
DOI: 10.17188/1307402
title: Materials Data on LiFeP3(HO5)2 by Materials Project

description: LiFeP3(HO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a water-like geometry to two O2- atoms. There are one shorter (1.89 Å) and one longer (2.38 Å) Li–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.31 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 FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. 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 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P5+ atom.