cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1317226
title: Materials Data on TiV3Fe2(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: 10.17188/1317227
title: Materials Data on Li2FeCu(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: 10.17188/1317228
title: Materials Data on LiFeSiO4 (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: 10.17188/1317229
title: Materials Data on Li7Mn7P6(O8F)3 (SG:173) 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: 10.17188/1317231
title: Materials Data on Li9Mg(Ni6O13)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: 10.17188/1317232
title: Materials Data on Li3V2(PO4)3 (SG:18) 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: 10.17188/1317233
title: Materials Data on Li9Ni15O28 (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: 10.17188/1317235
title: Materials Data on Li3Fe2Ni5O12 (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: 10.17188/1317236
title: Materials Data on Fe3Co2Te(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: 10.17188/1317237
title: Materials Data on Li3Fe2(PO3)7 (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: 10.17188/1317238
title: Materials Data on Li3FeSi2O7 (SG:173) 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: 10.17188/1317239
title: Materials Data on Li2V2(PO4)3 (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: 10.17188/1317240
title: Materials Data on Li3Mn3(PO4)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: 10.17188/1317241
title: Materials Data on Li2Mn4P4O15 (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: 10.17188/1317242
title: Materials Data on LiFe2(PO4)3 (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: 10.17188/1317243
title: Materials Data on Li7Fe7P6(O8F)3 (SG:173) 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: 10.17188/1317245
title: Materials Data on Fe4O7F by Materials Project

description: Fe4O7F is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO6 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. The Fe–F bond length is 2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with eight equivalent FeO5F octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Fe–O bond distances ranging from 1.94–2.02 Å. In the third Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Fe–O bond distances ranging from 1.94–1.98 Å. The Fe–F bond length is 2.25 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. F is bonded in a distorted trigonal planar geometry to three Fe atoms.
DOI: 10.17188/1317247
title: Materials Data on AlP by Materials Project

description: AlP crystallizes in the tetragonal P4/mbm space group. The structure is two-dimensional and consists of one AlP sheet oriented in the (0, 0, 1) direction. Al3+ is bonded in a distorted trigonal planar geometry to three equivalent P3- atoms. There are one shorter (2.25 Å) and two longer (2.29 Å) Al–P bond lengths. P3- is bonded in a distorted T-shaped geometry to three equivalent Al3+ atoms.
DOI: 10.17188/1317248
title: Materials Data on H6CIN by Materials Project

description: CH3NH3I is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four hydriodic acid molecules and four methylammonium molecules.
DOI: 10.17188/1317249
title: Materials Data on H6CIN by Materials Project

description: CH3NH3I is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two hydriodic acid molecules and two methylammonium molecules.
DOI: 10.17188/1317250
title: Materials Data on H6C6NO by Materials Project

description: C6H4NHOH crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one formic acid molecule, one trimethylamine molecule, and one C8NH5 cluster. In the C8NH5 cluster, there are eight inequivalent C+0.17- sites. In the first C+0.17- site, C+0.17- is bonded in a trigonal planar geometry to three C+0.17- atoms. There is two shorter (1.42 Å) and one longer (1.44 Å) C–C bond length. In the second C+0.17- site, C+0.17- is bonded in a distorted trigonal planar geometry to two C+0.17- and one H1+ atom. The C–C bond length is 1.38 Å. The C–H bond length is 1.09 Å. In the third C+0.17- site, C+0.17- is bonded in a distorted single-bond geometry to one C+0.17- and one H1+ atom. The C–H bond length is 1.09 Å. In the fourth C+0.17- site, C+0.17- is bonded in a distorted single-bond geometry to one C+0.17- and one H1+ atom. The C–C bond length is 1.38 Å. The C–H bond length is 1.09 Å. In the fifth C+0.17- site, C+0.17- is bonded in a distorted trigonal planar geometry to two C+0.17- and one H1+ atom. The C–H bond length is 1.09 Å. In the sixth C+0.17- site, C+0.17- is bonded in a distorted trigonal planar geometry to two C+0.17- and one H1+ atom. The C–C bond length is 1.38 Å. The C–H bond length is 1.09 Å. In the seventh C+0.17- site, C+0.17- is bonded in a bent 120 degrees geometry to two C+0.17- atoms. The C–C bond length is 1.43 Å. In the eighth C+0.17- site, C+0.17- is bonded in a linear geometry to one C+0.17- and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a single-bond geometry to one C+0.17- atom. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.17- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.17- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.17- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.17- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.17- atom.
DOI: 10.17188/1317251
title: Materials Data on La8Al7GaO24 by Materials Project

description: La8GaAl7O24 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, a faceface with one GaO6 octahedra, and faces with seven AlO6 octahedra. There are three shorter (2.70 Å) and nine longer (2.71 Å) La–O bond lengths. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–O bond lengths are 1.96 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent AlO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.87 Å) and four longer (1.92 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.91 Å. In the third Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Ga3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Al3+ atoms.
DOI: 10.17188/1317252
title: Materials Data on La7YAl8O24 by Materials Project

description: La7YAl8O24 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent YO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are four shorter (2.68 Å) and eight longer (2.69 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent YO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are eight shorter (2.69 Å) and four longer (2.71 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All La–O bond lengths are 2.69 Å. Y3+ is bonded to twelve equivalent O2- atoms to form YO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Y–O bond lengths are 2.66 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra, a faceface with one YO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.89 Å) and three longer (1.91 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three La3+, one Y3+, and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1317253
title: Materials Data on La7ScAl8O24 by Materials Project

description: La7ScAl8O24 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent ScO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are four shorter (2.67 Å) and eight longer (2.68 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent ScO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are eight shorter (2.68 Å) and four longer (2.70 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All La–O bond lengths are 2.68 Å. Sc3+ is bonded to twelve equivalent O2- atoms to form ScO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Sc–O bond lengths are 2.65 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra, a faceface with one ScO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.88 Å) and three longer (1.90 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three La3+, one Sc3+, and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1317254
title: Materials Data on La8Al7BO24 by Materials Project

description: La8Al7BO24 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, a faceface with one BO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.71 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent BO6 octahedra, corners with four equivalent AlO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.88 Å) and two longer (2.00 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.89 Å) and four longer (1.91 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.90 Å. B3+ is bonded to six equivalent O2- atoms to form BO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Al3+ atoms.
DOI: 10.17188/1317255
title: Materials Data on La8Al7InO24 by Materials Project

description: La8InAl7O24 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, a faceface with one InO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.77 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.06 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent AlO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.80 Å) and four longer (1.95 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.91 Å) and two longer (1.94 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one In3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Al3+ atoms.
DOI: 10.17188/1317256
title: Materials Data on La8MgAl7O24 by Materials Project

description: MgLa8Al7O24 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.00 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, a faceface with one MgO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.72 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent AlO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.84 Å) and four longer (1.93 Å) Al–O bond length. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.90 Å) and two longer (1.92 Å) Al–O bond length. In the third Al site, Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.92 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Mg, four equivalent La, and one Al atom. In the second O site, O is bonded in a distorted linear geometry to four equivalent La and two Al atoms. In the third O site, O is bonded in a distorted linear geometry to four equivalent La and two Al atoms.