cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1297784
title: Materials Data on Li3Mn3(FeO5)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: 10.17188/1297785
title: Materials Data on Li4Mn3(FeO5)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: 10.17188/1297786
title: Materials Data on Li3VF6 by Materials Project

description: Li3VF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.17 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of Li–F bond distances ranging from 1.86–1.91 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of Li–F bond distances ranging from 1.86–1.91 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.00 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 1.96–2.03 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 1.95–2.03 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the ninth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the tenth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the twelfth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom.
DOI: 10.17188/1297787
title: Materials Data on LiVF5 by Materials Project

description: LiVF5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.84–2.06 Å. V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of V–F bond distances ranging from 1.83–2.00 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom.
DOI: 10.17188/1297789
title: Materials Data on Na4(WO3)9 (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: 10.17188/1297792
title: Materials Data on Li4Mn3Fe3(CoO8)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: 10.17188/1297794
title: Materials Data on Li4Fe3(BO3)4 (SG:7) 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: 10.17188/1297795
title: Materials Data on LiVP2HO7 (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: 10.17188/1297796
title: Materials Data on LiMn2P2HO8 (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: 10.17188/1297797
title: Materials Data on Li2Mn(SiO3)2 (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: 10.17188/1297798
title: Materials Data on Li4Si2NiO7 by Materials Project

description: Li4NiSi2O7 is Stannite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one NiO4 tetrahedra, corners with five SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NiO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NiO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NiO4 tetrahedra, corners with five LiO4 tetrahedra, and corners with five SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.00 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NiO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and corners with ten LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.73 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted corner-sharing OLi3Si tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form distorted corner-sharing OLi2SiNi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form distorted corner-sharing OLi2SiNi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form corner-sharing OLi2SiNi tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form corner-sharing OLi2SiNi tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+ and two Si4+ atoms to form corner-sharing OLi2Si2 tetrahedra. In the seventh O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form corner-sharing OLi3Si tetrahedra.
DOI: 10.17188/1297799
title: Materials Data on NaNdPCO7 by Materials Project

description: NaNdCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.82 Å. Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.29–3.07 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.29 Å) C–O bond length. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Nd, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and one C atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, two equivalent Nd, and one P atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Na, one Nd, and one P atom.
DOI: 10.17188/1297800
title: Materials Data on LiVCrP2(O4F)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: 10.17188/1297801
title: Materials Data on Ge2(WO3)9 (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: 10.17188/1297802
title: Materials Data on Li2VF6 by Materials Project

description: Li2VF6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.12 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Li–F bond distances ranging from 1.89–1.94 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 1.83–1.96 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V4+ atom.
DOI: 10.17188/1297803
title: Materials Data on Li12V3FeP4(CO7)4 (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: 10.17188/1297804
title: Materials Data on Li12MnFe3P4(CO7)4 (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: 10.17188/1297805
title: Materials Data on Li2MnSi3O8 (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: 10.17188/1297806
title: Materials Data on V2Co(H4O5)2 by Materials Project

description: H4CoO8V2(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight water molecules and one H4CoO8V2 framework. In the H4CoO8V2 framework, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.06 Å. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.03–2.17 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and two H1+ atoms.
DOI: 10.17188/1297807
title: Materials Data on Li12MnNi3P4(CO7)4 (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: 10.17188/1297808
title: Materials Data on LiVF4 by Materials Project

description: LiVF4 crystallizes in the monoclinic P2_1/c 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 LiF6 octahedra, corners with four VF6 octahedra, and edges with two VF6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Li–F bond distances ranging from 1.95–2.47 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent LiF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–F bond distances ranging from 1.90–2.05 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent LiF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–F bond distances ranging from 1.90–2.07 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms.
DOI: 10.17188/1297809
title: Materials Data on LiVCrP2(O4F)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: 10.17188/1297810
title: Materials Data on Mn2VFe3(PO4)6 by Materials Project

description: VMn2Fe3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.84 Å) and three longer (1.99 Å) V–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.29 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.22 Å) and three longer (2.23 Å) Mn–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.14 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.09 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.06 Å) Fe–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 VO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.
DOI: 10.17188/1297811
title: Materials Data on Li4Ti3Ni2Sn3O16 (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: 10.17188/1297812
title: Materials Data on LiCo(CO3)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: 10.17188/1297813
title: Materials Data on LiV2F7 by Materials Project

description: LiV2F7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five VF6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Li–F bond distances ranging from 1.90–2.01 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form distorted VF6 octahedra that share a cornercorner with one VF6 octahedra, corners with three equivalent LiF4 tetrahedra, and edges with two equivalent VF6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of V–F bond distances ranging from 1.86–2.20 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and edges with three VF6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of V–F bond distances ranging from 1.87–2.13 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a water-like geometry to two V3+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to three V3+ atoms.