cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1299890
title: Materials Data on LiCrPO4F by Materials Project

description: LiCrPO4F 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 in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.51 Å. There are one shorter (2.57 Å) and one longer (2.65 Å) Li–F bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Cr–O bond distances ranging from 1.95–2.03 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Cr–F bond length. In the second Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Cr–O bond distances ranging from 1.97–2.02 Å. Both Cr–F bond lengths are 1.98 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 four CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Cr3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cr3+ atoms.
DOI: 10.17188/1299891
title: Materials Data on FeH12(SO7)2 by Materials Project

description: FeH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. There are six inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fifth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the sixth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Fe and two H atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one H and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two H and one S atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Fe and two H atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two H and one S atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Fe and two H atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one H and one S atom.
DOI: 10.17188/1299892
title: Materials Data on LiAlFeO3 (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: 10.17188/1299893
title: Materials Data on GeWO4 (SG:13) 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: 10.17188/1299894
title: Materials Data on LaMgI5 by Materials Project

description: MgLaI5 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two MgLaI5 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four I1- atoms to form MgI4 tetrahedra that share a cornercorner with one LaI6 octahedra and edges with two LaI6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Mg–I bond distances ranging from 2.74–2.86 Å. In the second Mg2+ site, Mg2+ is bonded to four I1- atoms to form MgI4 tetrahedra that share a cornercorner with one LaI6 octahedra and edges with two LaI6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Mg–I bond distances ranging from 2.73–2.83 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six I1- atoms to form distorted LaI6 octahedra that share corners with two equivalent LaI6 octahedra, a cornercorner with one MgI4 tetrahedra, and edges with two MgI4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of La–I bond distances ranging from 2.97–3.43 Å. In the second La3+ site, La3+ is bonded to six I1- atoms to form distorted LaI6 octahedra that share corners with two equivalent LaI6 octahedra, a cornercorner with one MgI4 tetrahedra, and edges with two MgI4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of La–I bond distances ranging from 2.97–3.44 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one La3+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to one Mg2+ and one La3+ atom. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to one Mg2+ and two La3+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to one Mg2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in an L-shaped geometry to one Mg2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a water-like geometry to one Mg2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a water-like geometry to one Mg2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a distorted T-shaped geometry to one Mg2+ and two La3+ atoms. In the ninth I1- site, I1- is bonded in an L-shaped geometry to one Mg2+ and one La3+ atom. In the tenth I1- site, I1- is bonded in a single-bond geometry to one La3+ atom.
DOI: 10.17188/1299895
title: Materials Data on LiCr2O3 (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: 10.17188/1299896
title: Materials Data on MgMnO3 by Materials Project

description: MgMnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.62 Å. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Mn4+ atoms to form distorted corner-sharing OMg2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Mg2+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1299897
title: Materials Data on Li8CrO6 (SG:148) 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: 10.17188/1299898
title: Materials Data on MnZnO3 (SG:148) 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: 10.17188/1299899
title: Materials Data on Sr3WO6 (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: 10.17188/1299900
title: Materials Data on Li2TiCo3(PO4)6 by Materials Project

description: Li2TiCo3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.12 Å) and three longer (2.44 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.20 Å) and three longer (2.33 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (1.99 Å) Ti–O bond length. There are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.05 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.02 Å) Co–O bond length. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (1.93 Å) Co–O bond length. 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 TiO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co4+, and one P5+ 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 bent 150 degrees geometry to one Co4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom.
DOI: 10.17188/1299901
title: Materials Data on Li3AlCrO5 by Materials Project

description: Li3CrAlO5 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 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 three equivalent CrO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with four equivalent CrO4 tetrahedra, and corners with seven LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. Cr4+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with ten LiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.87 Å) Cr–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CrO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and corners with eight LiO4 tetrahedra. There is three shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent Al3+ atoms to form corner-sharing OLi2Al2 tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one Cr4+ atom to form corner-sharing OLi3Cr tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one Cr4+ atom to form corner-sharing OLi3Cr tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one Cr4+, and one Al3+ atom to form corner-sharing OLi2AlCr tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Cr4+, and one Al3+ atom to form corner-sharing OLi2AlCr tetrahedra.
DOI: 10.17188/1299902
title: Materials Data on Li3Cr3CuO8 (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: 10.17188/1299905
title: Materials Data on VGa2O5 (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: 10.17188/1299906
title: Materials Data on Li3MnAlO4 by Materials Project

description: Li3MnAlO4 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 1.98–2.13 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 1.94–2.22 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 1.91–2.27 Å. Mn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.16 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 are a spread of Al–O bond distances ranging from 1.78–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn2+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi3MnAl trigonal bipyramids. In the second O2- site, O2- is bonded to three Li1+, one Mn2+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi3MnAl trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one Al3+ atom. In the fourth O2- site, O2- is bonded to three Li1+, one Mn2+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi3MnAl trigonal bipyramids.
DOI: 10.17188/1299907
title: Materials Data on Mn2PO5 by Materials Project

description: Mn2PO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.28 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.07–2.40 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded to four Mn+2.50+ atoms to form distorted edge-sharing OMn4 tetrahedra.
DOI: 10.17188/1299908
title: Materials Data on LiCo2(SO4)3 (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: 10.17188/1299909
title: Materials Data on Li2Co3BiO8 (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: 10.17188/1299910
title: Materials Data on Li2CrO3 (SG:65) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1299911
title: Materials Data on TaCrO4 (SG:65) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1299912
title: Materials Data on Li2CoH8(CO5)2 by Materials Project

description: Li2CoH8(CO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.42 Å. Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.05–2.30 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Co2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Co2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two H1+ atoms.