cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1300884
title: Materials Data on Mn3(PO4)2 by Materials Project

description: Mn3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two equivalent MnO6 octahedra, corners with four equivalent MnO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Mn–O bond distances ranging from 2.13–2.45 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, edges with two equivalent MnO6 pentagonal pyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.21–2.26 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent MnO6 pentagonal pyramids, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one P5+ atom.
DOI: 10.17188/1300885
title: Materials Data on Mn3VO8 (SG:166) 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: 10.17188/1300886
title: Materials Data on Li3Mn3SbO8 (SG:166) 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: 10.17188/1300887
title: Materials Data on Li2CuNiO4 (SG:10) 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: 10.17188/1300888
title: Materials Data on Li3Mn4SbO8 (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: 10.17188/1300889
title: Materials Data on Li4Mn3SnO8 (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: 10.17188/1300890
title: Materials Data on Li3V(TeO3)4 (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: 10.17188/1300891
title: Materials Data on Li3Mn3TeO8 (SG:166) 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: 10.17188/1300894
title: Materials Data on CoTeO4 (SG:74) 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: 10.17188/1300895
title: Materials Data on MnVO4 (SG:74) 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: 10.17188/1300896
title: Materials Data on LiTiVO5 (SG:67) 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: 10.17188/1300897
title: Materials Data on LiMnO2 (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: 10.17188/1300898
title: Materials Data on Li3MnSiBO7 (SG:11) 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: 10.17188/1300899
title: Materials Data on Mn3Ni3(TeO8)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: 10.17188/1300900
title: Materials Data on LiNiSbO4 (SG:74) 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: 10.17188/1300901
title: Materials Data on Li2Ti3VO8 (SG:166) 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: 10.17188/1300902
title: Materials Data on Li4Y3MnO8 (SG:21) 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: 10.17188/1300903
title: Materials Data on LiFePHO5 (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: 10.17188/1300904
title: Materials Data on Li2Cr2SnO6 (SG:64) 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: 10.17188/1300905
title: Materials Data on LiV(TeO4)3 (SG:3) 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: 10.17188/1300906
title: Materials Data on Ti3VO8 (SG:186) 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: 10.17188/1300907
title: Materials Data on Li4MnNb(WO6)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: 10.17188/1300908
title: Materials Data on Li2ZnFe(PO4)2 (SG:11) 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: 10.17188/1300909
title: Materials Data on LiMn2(PO4)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: 10.17188/1300910
title: Materials Data on FeCoO4 (SG:10) 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: 10.17188/1300911
title: Materials Data on V2NiO6 (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: 10.17188/1300912
title: Materials Data on Mg(NiO2)4 (SG:166) 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: 10.17188/1300914
title: Materials Data on Ca3Pb3I14 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: 10.17188/1300915
title: Materials Data on Sr2LaCl7 by Materials Project

description: Sr2LaCl7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.90–2.99 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.96–3.20 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.93–3.19 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.93–3.53 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.76–2.86 Å. In the second La3+ site, La3+ is bonded in a pentagonal pyramidal geometry to six Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.75–2.88 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Sr2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a trigonal planar geometry to two Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to one Sr2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Sr2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Sr2+ and one La3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Sr2+ and one La3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom.
DOI: 10.17188/1300917
title: Materials Data on Sr2LaCl7 by Materials Project

description: Sr2LaCl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.07–3.37 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.04–3.41 Å. La3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.78–2.92 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Sr2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Sr2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Sr2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of corner and edge-sharing ClSr3La tetrahedra. In the seventh Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of corner and edge-sharing ClSr3La tetrahedra.
DOI: 10.17188/1300918
title: Materials Data on Sr5La2Cl16 by Materials Project

description: Sr5La2Cl16 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight Cl1- atoms to form distorted SrCl8 hexagonal bipyramids that share corners with two equivalent LaCl6 octahedra and edges with two equivalent LaCl6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Sr–Cl bond distances ranging from 3.07–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.93–3.12 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (2.86 Å) and four longer (3.48 Å) Sr–Cl bond lengths. La3+ is bonded to six Cl1- atoms to form LaCl6 octahedra that share corners with two equivalent SrCl8 hexagonal bipyramids and edges with two equivalent SrCl8 hexagonal bipyramids. There are four shorter (2.74 Å) and two longer (2.82 Å) La–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom.
DOI: 10.17188/1300919
title: Materials Data on LiSnAsCO7 by Materials Project

description: LiSnCAsO7 crystallizes in the monoclinic P2_1 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 1.90–2.62 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.12 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.35 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sn4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one As5+ atom.
DOI: 10.17188/1300921
title: Materials Data on Cs2SO4 by Materials Project

description: Cs2SO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.54 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.50 Å) and one longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one S6+ atom.
DOI: 10.17188/1300923
title: Materials Data on NaTm(SO4)2 by Materials Project

description: NaTm(SO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.84 Å. Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.34 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Tm3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Tm3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tm3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Tm3+, and one S6+ atom.
DOI: 10.17188/1300924
title: Materials Data on Li3AlCoO4 by Materials Project

description: Li3CoAlO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent AlO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.19 Å. Co2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.08 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, and edges with two LiO4 trigonal pyramids. There is three shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Co2+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi3AlCo trigonal bipyramids. In the second O2- site, O2- is bonded to three Li1+, one Co2+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi3AlCo trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Co2+, and one Al3+ atom. In the fourth O2- site, O2- is bonded to three Li1+, one Co2+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi3AlCo trigonal bipyramids.