cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1297718
title: Materials Data on LiMnF5 by Materials Project

description: LiMnF5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of Li–F bond distances ranging from 1.91–1.93 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of Li–F bond distances ranging from 1.91–1.93 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mn–F bond distances ranging from 1.81–1.91 Å. In the second Mn4+ site, Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mn–F bond distances ranging from 1.81–1.91 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Mn4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Mn4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom.
DOI: 10.17188/1297719
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 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.33 Å. V4+ is bonded to seven F1- atoms to form edge-sharing VF7 pentagonal bipyramids. There are a spread of V–F bond distances ranging from 1.84–2.09 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom.
DOI: 10.17188/1297720
title: Materials Data on Li2V(CO3)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: 10.17188/1297721
title: Materials Data on MnFe3(PO4)4 (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: 10.17188/1297722
title: Materials Data on Li3V(SiO3)3 (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: 10.17188/1297723
title: Materials Data on Li2VSiO4 (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: 10.17188/1297724
title: Materials Data on LiMnF5 by Materials Project

description: LiMnF5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. 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 1.91–1.98 Å. Mn4+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mn–F bond distances ranging from 1.79–1.95 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn4+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn4+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn4+ atom.
DOI: 10.17188/1297725
title: Materials Data on LiVPO5 by Materials Project

description: LiVOPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.64 Å. V4+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.75–2.12 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent V4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom.
DOI: 10.17188/1297726
title: Materials Data on Li2MnF5 by Materials Project

description: Li2MnF5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.64 Å. In the second 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 1.87–2.03 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with two equivalent MnF6 octahedra, a cornercorner with one MnF5 trigonal bipyramid, and an edgeedge with one MnF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 30–55°. There are a spread of Li–F bond distances ranging from 1.98–2.09 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.66 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five F1- atoms to form MnF5 trigonal bipyramids that share a cornercorner with one MnF6 octahedra, a cornercorner with one LiF5 trigonal bipyramid, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mn–F bond distances ranging from 1.84–2.07 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share a cornercorner with one MnF5 trigonal bipyramid and corners with two equivalent LiF5 trigonal bipyramids. There are a spread of Mn–F bond distances ranging from 1.86–2.26 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mn3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Mn3+ atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Mn3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Mn3+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn3+ atom. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Mn3+ atom. In the tenth F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one Mn3+ atom.
DOI: 10.17188/1297728
title: Materials Data on La2Ti2CrO9 (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: 10.17188/1297730
title: Materials Data on Li2VF5 by Materials Project

description: Li2VF5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with four equivalent VF6 octahedra and edges with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–59°. There are a spread of Li–F bond distances ranging from 1.82–2.02 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with two equivalent VF6 octahedra, corners with two equivalent LiF5 trigonal bipyramids, edges with two equivalent VF6 octahedra, and edges with two equivalent LiF4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Li–F bond distances ranging from 1.93–2.06 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with two equivalent LiF5 trigonal bipyramids, corners with four equivalent LiF4 trigonal pyramids, and edges with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of V–F bond distances ranging from 1.88–2.05 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a distorted square co-planar geometry to three Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent V3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom.
DOI: 10.17188/1297731
title: Materials Data on Na2NdPCO7 by Materials Project

description: Na2NdCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.74 Å. Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share corners with two equivalent NdO7 hexagonal pyramids, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.35–2.72 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NdO7 hexagonal pyramids and an edgeedge with one NdO7 hexagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one Nd3+, and one C4+ atom to form distorted ONa2NdC trigonal pyramids that share corners with three equivalent ONa2NdP tetrahedra and edges with two equivalent ONa2NdC trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Na1+, one Nd3+, and one C4+ atom to form distorted ONa2NdC trigonal pyramids that share corners with three equivalent ONa2NdP tetrahedra and edges with two equivalent ONa2NdC trigonal pyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent Nd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Nd3+, and one P5+ atom to form distorted corner-sharing ONa2NdP tetrahedra.
DOI: 10.17188/1297732
title: Materials Data on LiVCr(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: 10.17188/1297733
title: Materials Data on LiVF5 by Materials Project

description: LiVF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with four equivalent VF6 octahedra and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Li–F bond distances ranging from 1.89–2.20 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with four equivalent LiF5 trigonal bipyramids, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of V–F bond distances ranging from 1.81–2.11 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom.
DOI: 10.17188/1297734
title: Materials Data on Mn2O3F by Materials Project

description: Mn2O3F is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent F1- atoms to form edge-sharing MnO4F2 octahedra. There is two shorter (1.96 Å) and two longer (1.97 Å) Mn–O bond length. Both Mn–F bond lengths are 2.28 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form edge-sharing MnO5F octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. The Mn–F bond length is 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms.
DOI: 10.17188/1297735
title: Materials Data on Li2V(CO3)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: 10.17188/1297736
title: Materials Data on RbVBP2HO9 by Materials Project

description: RbVBP2HO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.35 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.00–2.12 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one V3+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one V3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+, one B3+, and one P5+ atom.
DOI: 10.17188/1297738
title: Materials Data on Li2VSi3O8 (SG:212) 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: 10.17188/1297739
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 in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.43 Å. V3+ is bonded to six F1- atoms to form distorted edge-sharing VF6 octahedra. There are a spread of V–F bond distances ranging from 1.86–2.14 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V3+ atoms to form a mixture of distorted edge and corner-sharing FLi2V2 trigonal pyramids. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a water-like geometry to two equivalent V3+ atoms.
DOI: 10.17188/1297740
title: Materials Data on LiVSiO4 by Materials Project

description: LiVSiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–1.99 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with four equivalent SiO6 octahedra, and edges with two equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with four equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Si–O bond distances ranging from 1.79–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V3+, and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded to one Li1+, two equivalent V3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiV2Si trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, one V3+, and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing OLiVSi2 trigonal pyramids.
DOI: 10.17188/1297741
title: Materials Data on Li4Mn8O9F7 (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