cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1308194
title: Materials Data on LiMn2(BO3)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: 10.17188/1308195
title: Materials Data on Li2Cr(CO3)3 (SG:40) 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: 10.17188/1308196
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: 10.17188/1308197
title: Materials Data on Li3Fe3(WO6)2 (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: 10.17188/1308198
title: Materials Data on LiMn3(BO3)3 (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: 10.17188/1308199
title: Materials Data on V3CrO8 (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: 10.17188/1308200
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: 10.17188/1308201
title: Materials Data on TiV3O8 (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: 10.17188/1308203
title: Materials Data on LiMnP2O7 (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: 10.17188/1308204
title: Materials Data on Co6OF11 (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: 10.17188/1308205
title: Materials Data on Na2NiO3 (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: 10.17188/1308206
title: Materials Data on LiV2CrO6 (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: 10.17188/1308207
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: 10.17188/1308209
title: Materials Data on YNb2NO5 by Materials Project

description: YNb2NO5 is Brookite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Y–N bond length is 2.36 Å. There are a spread of Y–O bond distances ranging from 2.24–2.40 Å. In the second Y3+ site, Y3+ is bonded to one N3- and five O2- atoms to form distorted YNO5 octahedra that share corners with two equivalent NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. The Y–N bond length is 2.31 Å. There are a spread of Y–O bond distances ranging from 2.24–2.42 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two equivalent N3- and four O2- atoms to form distorted NbN2O4 octahedra that share corners with two equivalent YNO5 octahedra and corners with two equivalent NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are one shorter (1.91 Å) and one longer (2.25 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.94–2.28 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 2.06 Å. There are a spread of Nb–O bond distances ranging from 1.87–2.43 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 1.82 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.51 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.86–2.39 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms.
DOI: 10.17188/1308210
title: Materials Data on LiFeF3 (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: 10.17188/1308211
title: Materials Data on V3(O2F)2 (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: 10.17188/1308212
title: Materials Data on Li3VOF4 (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: 10.17188/1308213
title: Materials Data on Fe6OF11 (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: 10.17188/1308214
title: Materials Data on CdSnO3 by Materials Project

description: CdSnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.88 Å. Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are four shorter (2.09 Å) and two longer (2.13 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cd2+ and two equivalent Sn4+ atoms to form distorted corner-sharing OCd2Sn2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Cd2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1308215
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: 10.17188/1308216
title: Materials Data on Fe10O9F11 (SG:6) 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: 10.17188/1308217
title: Materials Data on LiV2(PO4)3 by Materials Project

description: LiV2(PO4)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two LiPO5 clusters and one V2P2O7 ribbon oriented in the (0, 1, 0) direction. In each LiPO5 cluster, Li1+ is bonded in a 2-coordinate geometry to one P5+ and two O2- atoms. The Li–P bond length is 2.00 Å. There is one shorter (1.67 Å) and one longer (1.78 Å) Li–O bond length. P5+ is bonded in a 2-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.25–2.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the V2P2O7 ribbon, there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.49–2.12 Å. In the second V4+ site, V4+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.18–2.59 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.32–2.44 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.41–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one P5+, and one O2- atom. The O–O bond length is 1.90 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and one P5+ atom.
DOI: 10.17188/1308218
title: Materials Data on Ni6OF11 by Materials Project

description: Ni6OF11 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ni+2.17+ sites. In the first Ni+2.17+ site, Ni+2.17+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with eight NiOF5 octahedra and edges with two NiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–F bond distances ranging from 2.00–2.04 Å. In the second Ni+2.17+ site, Ni+2.17+ is bonded to one O2- and five F1- atoms to form NiOF5 octahedra that share corners with eight NiF6 octahedra and edges with two NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. The Ni–O bond length is 1.97 Å. There are four shorter (2.03 Å) and one longer (2.06 Å) Ni–F bond lengths. In the third Ni+2.17+ site, Ni+2.17+ is bonded to one O2- and five F1- atoms to form NiOF5 octahedra that share corners with eight NiF6 octahedra and edges with two NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. The Ni–O bond length is 1.97 Å. There are a spread of Ni–F bond distances ranging from 2.03–2.05 Å. In the fourth Ni+2.17+ site, Ni+2.17+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with eight NiOF5 octahedra and edges with two NiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are two shorter (2.02 Å) and four longer (2.03 Å) Ni–F bond lengths. In the fifth Ni+2.17+ site, Ni+2.17+ is bonded to one O2- and five F1- atoms to form NiOF5 octahedra that share corners with eight NiOF5 octahedra and edges with two NiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. The Ni–O bond length is 1.96 Å. All Ni–F bond lengths are 2.04 Å. In the sixth Ni+2.17+ site, Ni+2.17+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with eight NiF6 octahedra and edges with two NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ni–F bond distances ranging from 2.02–2.04 Å. O2- is bonded in a distorted trigonal planar geometry to three Ni+2.17+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.17+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.17+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.17+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.17+ atoms. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to three Ni+2.17+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.17+ atoms.
DOI: 10.17188/1308222
title: Materials Data on Cu6OF11 by Materials Project

description: Cu6OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Cu–F bond distances ranging from 1.93–2.32 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cu–F bond distances ranging from 1.94–2.30 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuF6 octahedra and edges with two equivalent CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. The Cu–O bond length is 1.84 Å. There are a spread of Cu–F bond distances ranging from 1.92–2.36 Å. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Cu–F bond distances ranging from 1.95–2.30 Å. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cu–F bond distances ranging from 1.96–2.24 Å. In the sixth Cu+2.17+ site, Cu+2.17+ is bonded to two equivalent O2- and four F1- atoms to form distorted CuO2F4 octahedra that share corners with eight CuF6 octahedra and edges with two equivalent CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There is one shorter (1.88 Å) and one longer (2.03 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.97–2.42 Å. O2- is bonded in a trigonal planar geometry to three Cu+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to three Cu+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms.
DOI: 10.17188/1308223
title: Materials Data on V2O3F by Materials Project

description: V2O3F is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (1.94 Å) and two longer (2.07 Å) V–O bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to four equivalent O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight equivalent VO4F2 octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. All V–O bond lengths are 1.97 Å. Both V–F bond lengths are 2.00 Å. In the third V+3.50+ site, V+3.50+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight VO6 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.98 Å) and two longer (2.01 Å) V–O bond length. Both V–F bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. F1- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms.
DOI: 10.17188/1308224
title: Materials Data on Li2Fe(CuO3)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: 10.17188/1308225
title: Materials Data on InH9(NCl)3 by Materials Project

description: InH12(N2Cl)2InH6(NCl2)2 is Protactinium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one InH12(N2Cl)2 cluster and one InH6(NCl2)2 cluster. In the InH12(N2Cl)2 cluster, In3+ is bonded in an octahedral geometry to four N3- and two equivalent Cl1- atoms. There are two shorter (2.27 Å) and two longer (2.28 Å) In–N bond lengths. Both In–Cl bond lengths are 2.57 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one In3+ atom. In the InH6(NCl2)2 cluster, In3+ is bonded in an octahedral geometry to two equivalent N3- and four Cl1- atoms. Both In–N bond lengths are 2.24 Å. There are two shorter (2.58 Å) and two longer (2.60 Å) In–Cl bond lengths. N3- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom.