cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1305002
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: 10.17188/1305003
title: Materials Data on Li2Mn3(BO3)3 (SG:145) 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: 10.17188/1305004
title: Materials Data on LiFeF3 (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: 10.17188/1305005
title: Materials Data on Li4V3Cr3(SbO8)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: 10.17188/1305006
title: Materials Data on Li2Mn3(BO3)3 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1305007
title: Materials Data on Li2Mn3(BO3)3 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1305008
title: Materials Data on LiFeF4 by Materials Project

description: LiFeF4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four equivalent FeF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of Li–F bond distances ranging from 1.91–2.27 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent FeF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of Fe–F bond distances ranging from 1.88–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Fe3+ atom.
DOI: 10.17188/1305009
title: Materials Data on Li6Fe2O5F2 (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: 10.17188/1305010
title: Materials Data on Li9Y(NiO4)2 (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: 10.17188/1305011
title: Materials Data on LiFeBO3 (SG:174) 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: 10.17188/1305012
title: Materials Data on Ba3YF9 by Materials Project

description: Ba3YF9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.50–3.20 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.60–2.87 Å. Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.16–2.24 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing FBa3Y tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ba2+ atoms. In the fifth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to three Ba2+ and one Y3+ atom.
DOI: 10.17188/1305013
title: Materials Data on Ti3Cr2Sb(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: 10.17188/1305014
title: Materials Data on Na(BiO2)2 by Materials Project

description: Na(BiO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.69–3.08 Å. There are two inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Bi–O bond distances ranging from 2.29–2.42 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Bi–O bond distances ranging from 2.26–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Bi+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Bi+3.50+ atoms to form a mixture of distorted corner and edge-sharing ONa2Bi3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Bi+3.50+ atoms to form a mixture of distorted corner and edge-sharing ONa2Bi3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Bi+3.50+ atoms.
DOI: 10.17188/1305015
title: Materials Data on VCr2Fe3(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: 10.17188/1305017
title: Materials Data on Li3Mn(NiO3)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: 10.17188/1305018
title: Materials Data on Li9P8W3O29 (SG:165) 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: 10.17188/1305019
title: Materials Data on Ba3Y2Br12 by Materials Project

description: Ba3Y2Br12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Br1- atoms to form distorted BaBr6 pentagonal pyramids that share corners with two equivalent YBr6 octahedra, corners with two equivalent BaBr6 pentagonal pyramids, edges with two equivalent YBr6 octahedra, and an edgeedge with one BaBr6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 15–47°. There are a spread of Ba–Br bond distances ranging from 3.15–3.70 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.17–3.65 Å. In the third Ba2+ site, Ba2+ is bonded to six Br1- atoms to form distorted BaBr6 pentagonal pyramids that share corners with two YBr6 octahedra, corners with two equivalent BaBr6 pentagonal pyramids, and edges with two YBr6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Ba–Br bond distances ranging from 3.15–3.47 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share a cornercorner with one BaBr6 pentagonal pyramid and edges with three BaBr6 pentagonal pyramids. There are a spread of Y–Br bond distances ranging from 2.73–2.92 Å. In the second Y3+ site, Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with three BaBr6 pentagonal pyramids and an edgeedge with one BaBr6 pentagonal pyramid. There are a spread of Y–Br bond distances ranging from 2.75–2.91 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the eighth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the tenth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the eleventh Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the twelfth Br1- site, Br1- is bonded to three Ba2+ and one Y3+ atom to form distorted edge-sharing BrBa3Y trigonal pyramids.
DOI: 10.17188/1305020
title: Materials Data on Bi2(SO4)3 by Materials Project

description: Bi2(SO4)3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.53 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.41 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–47°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of S–O bond distances ranging from 1.44–1.57 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–43°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Bi3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Bi3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one S6+ atom.
DOI: 10.17188/1305021
title: Materials Data on K5H(CN2)2 by Materials Project

description: K5H(CN2)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to four equivalent N3- and one H1+ atom. There are a spread of K–N bond distances ranging from 2.82–2.95 Å. The K–H bond length is 2.85 Å. In the second K1+ site, K1+ is bonded to four equivalent N3- and two equivalent H1+ atoms to form corner-sharing KH2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–N bond lengths are 2.93 Å. There are one shorter (2.75 Å) and one longer (2.81 Å) K–H bond lengths. C3+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.25 Å. N3- is bonded in a distorted single-bond geometry to five K1+ and one C3+ atom. H1+ is bonded to six K1+ atoms to form corner-sharing HK6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1305022
title: Materials Data on Na2AsAu by Materials Project

description: Na2AuAs crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to four equivalent Au1+ and four equivalent As3- atoms. There are two shorter (3.30 Å) and two longer (3.38 Å) Na–Au bond lengths. There are a spread of Na–As bond distances ranging from 3.02–3.36 Å. Au1+ is bonded in a 12-coordinate geometry to eight equivalent Na1+, two equivalent Au1+, and two equivalent As3- atoms. Both Au–Au bond lengths are 2.92 Å. Both Au–As bond lengths are 2.54 Å. As3- is bonded in a 10-coordinate geometry to eight equivalent Na1+ and two equivalent Au1+ atoms.
DOI: 10.17188/1305024
title: Materials Data on Li3CrO4 (SG:65) 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: 10.17188/1305025
title: Materials Data on Li2V3CoO8 (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: 10.17188/1305026
title: Materials Data on LiFeF3 (SG:15) 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: 10.17188/1305027
title: Materials Data on VFe3Co2(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: 10.17188/1305030
title: Materials Data on Li2Mn3(BO3)3 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1305033
title: Materials Data on Li3V2NiO6 (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: 10.17188/1305034
title: Materials Data on LiMnF4 by Materials Project

description: LiMnF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There is two shorter (1.87 Å) and two longer (1.93 Å) Li–F bond length. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with two equivalent MnF6 octahedra. There is two shorter (1.83 Å) and four longer (2.08 Å) Mn–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn3+ atom.
DOI: 10.17188/1305035
title: Materials Data on Li6Fe(O2F)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: 10.17188/1305036
title: Materials Data on Li3Fe2(CoO4)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: 10.17188/1305037
title: Materials Data on Li4FeO3F (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: 10.17188/1305045
title: Materials Data on V3(O2F)2 (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: 10.17188/1305046
title: Materials Data on V6O7F5 (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: 10.17188/1305047
title: Materials Data on V2OF5 (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: 10.17188/1305048
title: Materials Data on Li2MnF6 (SG:147) 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: 10.17188/1305049
title: Materials Data on Li2Bi2(SO4)3 by Materials Project

description: Li2Bi2(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–3.06 Å. There are two inequivalent S+5.33+ sites. In the first S+5.33+ site, S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.53 Å. In the second S+5.33+ site, S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.53 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one S+5.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S+5.33+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one S+5.33+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one S+5.33+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+, one Bi3+, and one S+5.33+ atom.
DOI: 10.17188/1305051
title: Materials Data on LiFeF3 (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