cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1300750
title: Materials Data on Li5Mn5O12 by Materials Project

description: Li5Mn5O12 crystallizes in the triclinic P-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 trigonal pyramids that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one LiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–62°. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one LiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–66°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four LiO4 trigonal pyramids, edges with six equivalent MnO6 octahedra, and edges with four LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.02–2.19 Å. There are three inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 trigonal pyramids and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 trigonal pyramids, edges with three equivalent LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with four LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 trigonal pyramids and edges with six equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two equivalent Mn+3.80+ atoms to form a mixture of edge and corner-sharing OLi3Mn2 square pyramids. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Mn+3.80+ atoms to form a mixture of edge and corner-sharing OLi3Mn2 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.80+ atoms. In the sixth O2- site, O2- is bonded to three Li1+ and two equivalent Mn+3.80+ atoms to form a mixture of edge and corner-sharing OLi3Mn2 square pyramids.
DOI: 10.17188/1300751
title: Materials Data on Mn3SnO8 (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: 10.17188/1300752
title: Materials Data on Fe5Co3O16 (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: 10.17188/1300753
title: Materials Data on Li3VCr3O8 (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: 10.17188/1300754
title: Materials Data on Li4Fe3NiO8 (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: 10.17188/1300755
title: Materials Data on Li2MnVO4 (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: 10.17188/1300756
title: Materials Data on MnSbO4 by Materials Project

description: MnSbO4 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one MnSbO4 sheet oriented in the (1, 0, 0) direction. Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (1.97 Å) and two longer (2.49 Å) Mn–O bond lengths. Sb5+ is bonded to six O2- atoms to form edge-sharing SbO6 octahedra. There are four shorter (2.02 Å) and two longer (2.04 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Mn3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1300757
title: Materials Data on MnV4CrO12 (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: 10.17188/1300758
title: Materials Data on NaFe2(SiO3)4 (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: 10.17188/1300759
title: Materials Data on Li2VGa3O8 (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: 10.17188/1300760
title: Materials Data on Mn5Co3O16 (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: 10.17188/1300761
title: Materials Data on LiVOF3 (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: 10.17188/1300762
title: Materials Data on Li2TiV2O6 (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: 10.17188/1300763
title: Materials Data on Li2TiMn3O8 (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: 10.17188/1300764
title: Materials Data on LiMg2Mn3O8 (SG:160) 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: 10.17188/1300765
title: Materials Data on V4SnO12 (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: 10.17188/1300766
title: Materials Data on NbCrO4 by Materials Project

description: CrNbO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two shorter (2.00 Å) and four longer (2.01 Å) Nb–O bond lengths. Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four equivalent CrO6 octahedra and edges with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four shorter (2.02 Å) and two longer (2.03 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Nb5+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Nb5+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1300768
title: Materials Data on Li4Mn3Nb2Cr3O16 (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: 10.17188/1300769
title: Materials Data on Li3FeCu3O8 (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: 10.17188/1300770
title: Materials Data on CaPbI6 by Materials Project

description: CaPbI6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca2+ is bonded to five I1- atoms to form corner-sharing CaI5 trigonal bipyramids. There are a spread of Ca–I bond distances ranging from 3.08–3.23 Å. Pb4+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Pb–I bond distances ranging from 3.08–3.64 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one Pb4+ and one I1- atom. The I–I bond length is 2.97 Å. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to one Ca2+ and one Pb4+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Pb4+ atoms. In the fourth I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.92 Å. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to one Ca2+ and one I1- atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb4+ atom.
DOI: 10.17188/1300771
title: Materials Data on La2Ga4O9 by Materials Project

description: La2Ga4O9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.59 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent GaO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.10 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There is one shorter (1.82 Å) and three longer (1.87 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to two equivalent La3+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Ga2 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Ga2 trigonal pyramids.
DOI: 10.17188/1300772
title: Materials Data on LaAlO3 by Materials Project

description: LaAlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–3.06 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.10 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom.
DOI: 10.17188/1300773
title: Materials Data on Sb2O5 by Materials Project

description: Sb2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent SbO5 trigonal bipyramids, an edgeedge with one SbO6 octahedra, and an edgeedge with one SbO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 1.99–2.15 Å. In the second Sb5+ site, Sb5+ is bonded to five O2- atoms to form distorted SbO5 trigonal bipyramids that share corners with three equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and an edgeedge with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Sb–O bond distances ranging from 1.92–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb5+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Sb5+ atoms.
DOI: 10.17188/1300774
title: Materials Data on LaAlO3 by Materials Project

description: LaAlO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.72 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.69 Å. In the third La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with six AlO4 tetrahedra and an edgeedge with one LaO6 octahedra. There are a spread of La–O bond distances ranging from 2.39–2.55 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent LaO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–72°. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one LaO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent LaO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–72°. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded to three La3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded to three La3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two Al3+ atoms.
DOI: 10.17188/1300775
title: Materials Data on Li2SnBPO7 by Materials Project

description: Li2BSnPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.32–1.45 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.10 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Li1+, one B3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one B3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom.
DOI: 10.17188/1300776
title: Materials Data on V3Fe2Co(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: 10.17188/1300779
title: Materials Data on Cr2(WO4)3 by Materials Project

description: Cr2(WO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–41°. There are a spread of W–O bond distances ranging from 1.80–1.82 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent WO4 tetrahedra. There is three shorter (1.99 Å) and three longer (2.00 Å) Cr–O bond length. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent WO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.02 Å) Cr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cr3+ atom.
DOI: 10.17188/1300780
title: Materials Data on Li3MnNi3O8 (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: 10.17188/1300781
title: Materials Data on Li3Mn(CuO3)2 (SG:12) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1300782
title: Materials Data on Li4FeTe(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