cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1297688
title: Materials Data on Li7Sb2S by Materials Project

description: Li7Sb2S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb+2.50- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.92–3.31 Å. The Li–S bond length is 2.41 Å. In the second Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of distorted edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.82–2.96 Å. The Li–S bond length is 2.44 Å. In the third Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of edge and corner-sharing LiSb3S tetrahedra. There are two shorter (2.88 Å) and one longer (2.92 Å) Li–Sb bond lengths. The Li–S bond length is 2.46 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to two Sb+2.50- and one S2- atom. Both Li–Sb bond lengths are 2.80 Å. The Li–S bond length is 2.44 Å. In the fifth Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.81–2.89 Å. The Li–S bond length is 2.43 Å. In the sixth Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of distorted edge and corner-sharing LiSb3S tetrahedra. There are two shorter (2.81 Å) and one longer (2.88 Å) Li–Sb bond lengths. The Li–S bond length is 2.42 Å. In the seventh Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb+2.50- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.87–3.26 Å. The Li–S bond length is 2.40 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. S2- is bonded in a distorted pentagonal bipyramidal geometry to seven Li1+ atoms.
DOI: 10.17188/1297689
title: Materials Data on LiVSiO4 (SG:60) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1297690
title: Materials Data on NaTiPCO7 by Materials Project

description: NaTiCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.61 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.34 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti4+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ti4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1297691
title: Materials Data on Li3Mn(OF)2 (SG:9) 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: 10.17188/1297692
title: Materials Data on LiCo3Sb(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: 10.17188/1297693
title: Materials Data on LiMn2(PO5)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: 10.17188/1297694
title: Materials Data on W5O12F (SG:51) 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: 10.17188/1297695
title: Materials Data on Li3Mn4(PO4)6 (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: 10.17188/1297696
title: Materials Data on Na2LuPCO7 by Materials Project

description: Na2LuCPO7 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 2.22–2.73 Å. Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.28 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 four equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. 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 in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Lu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one Lu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Lu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Lu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Lu3+, and one P5+ atom.
DOI: 10.17188/1297697
title: Materials Data on P4WO12 (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: 10.17188/1297698
title: Materials Data on Na5LiFe6(SiO3)12 (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: 10.17188/1297699
title: Materials Data on LiVCO4 (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: 10.17188/1297700
title: Materials Data on Na2TmPCO7 by Materials Project

description: Na2TmCPO7 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 2.25–2.70 Å. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.21–2.27 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 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 in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Tm3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one Tm3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Tm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Tm3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Tm3+, and one P5+ atom.
DOI: 10.17188/1297701
title: Materials Data on P2WO8 (SG:19) 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: 10.17188/1297703
title: Materials Data on Mn3Fe(PO4)4 (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: 10.17188/1297704
title: Materials Data on Li4Mn3Fe(PO4)4 (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: 10.17188/1297705
title: Materials Data on Li2MnF5 by Materials Project

description: Li2MnF5 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 LiF4 tetrahedra that share a cornercorner with one LiF4 tetrahedra, corners with four equivalent MnF5 trigonal bipyramids, and an edgeedge with one LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.82–1.94 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF4 tetrahedra, corners with four equivalent MnF5 trigonal bipyramids, and an edgeedge with one LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.85–1.98 Å. Mn3+ is bonded to five F1- atoms to form MnF5 trigonal bipyramids that share corners with eight LiF4 tetrahedra. There are a spread of Mn–F bond distances ranging from 1.87–2.01 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Mn3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn3+ atom.
DOI: 10.17188/1297706
title: Materials Data on Na2ErPCO7 by Materials Project

description: Na2ErCPO7 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 2.24–2.70 Å. Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.22–2.29 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. 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 in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Er3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one Er3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Er3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Er3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Er3+, and one P5+ atom.
DOI: 10.17188/1297707
title: Materials Data on Li7Mn(O2F)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: 10.17188/1297708
title: Materials Data on Li2V(SiO3)2 (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: 10.17188/1297709
title: Materials Data on Li6MnO4F by Materials Project

description: Li6MnO4F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.99–2.24 Å. The Li–F bond length is 2.45 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. The Li–F bond length is 2.15 Å. In the third Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with four equivalent MnO4F trigonal bipyramids and edges with two equivalent LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–1.95 Å. The Li–F bond length is 1.90 Å. In the fourth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with four equivalent MnO4F trigonal bipyramids and edges with two equivalent LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–1.92 Å. The Li–F bond length is 1.88 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.60 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.93–2.47 Å. The Li–F bond length is 2.24 Å. Mn3+ is bonded to four O2- and one F1- atom to form distorted MnO4F trigonal bipyramids that share corners with eight LiO3F tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. The Mn–F bond length is 2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to six Li1+ and one Mn3+ atom. In the second O2- site, O2- is bonded to six Li1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing OLi6Mn pentagonal bipyramids. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn3+ atom. In the fourth O2- site, O2- is bonded to four Li1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing OLi4Mn trigonal bipyramids. F1- is bonded in a 6-coordinate geometry to five Li1+ and one Mn3+ atom.
DOI: 10.17188/1297710
title: Materials Data on Li4V2Si3O10 by Materials Project

description: Li4V2Si3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with three equivalent VO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.16 Å. In the second Li1+ site, Li1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.48 Å. V2+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, corners with five SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 2.13–2.21 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 SiO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, and corners with four equivalent VO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one V2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2VSi trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V2+, and one Si4+ atom. In the third O2- site, O2- is bonded to two Li1+, one V2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2VSi tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent V2+, and one Si4+ atom.
DOI: 10.17188/1297711
title: Materials Data on P4WO12 (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: 10.17188/1297712
title: Materials Data on Li4MnOF5 (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: 10.17188/1297713
title: Materials Data on Li3Cr4(PO4)6 (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: 10.17188/1297714
title: Materials Data on Li2V(Si2O5)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: 10.17188/1297715
title: Materials Data on LiCr2(PO5)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: 10.17188/1297716
title: Materials Data on Ti4Ni(PO5)4 (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: 10.17188/1297717
title: Materials Data on Li3Cr4(PO4)6 (SG:24) 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