cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1299784
title: Materials Data on Mg3(AsO4)2 by Materials Project

description: Mg3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five AsO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.02–2.09 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five AsO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.98–2.13 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.71 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MgO5 trigonal bipyramids. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MgO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mg2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one As5+ atom.
DOI: 10.17188/1299785
title: Materials Data on La2Ti3O9 by Materials Project

description: La2Ti3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first 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 2.28–2.86 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 2.30–2.68 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent TiO4 tetrahedra, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of Ti–O bond distances ranging from 1.76–1.91 Å. In the third Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ti–O bond distances ranging from 1.79–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ti4+ atoms.
DOI: 10.17188/1299786
title: Materials Data on La2Ti3O9 by Materials Project

description: La2Ti3O9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with six TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of La–O bond distances ranging from 2.37–2.60 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.55 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with three equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Ti–O bond distances ranging from 1.76–1.91 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with three equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Ti–O bond distances ranging from 1.78–1.88 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LaO6 octahedra, corners with four TiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Ti–O bond distances ranging from 1.79–2.20 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one La3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Ti4+ atom.
DOI: 10.17188/1299788
title: Materials Data on La2Bi2O7 by Materials Project

description: La2Bi2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.44 Å) and six longer (2.66 Å) La–O bond lengths. Bi4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Bi–O bond lengths are 2.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Bi4+ atoms to form a mixture of distorted edge and corner-sharing OLa2Bi2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1299789
title: Materials Data on Cs3GaO3 by Materials Project

description: Cs3GaO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.84–3.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.14 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.25 Å. Ga3+ is bonded to four O2- atoms to form edge-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Ga3+ atom.
DOI: 10.17188/1299790
title: Materials Data on LaBiO4 by Materials Project

description: LaBiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.70 Å. Bi5+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two equivalent Bi5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Bi5+ atom.
DOI: 10.17188/1299793
title: Materials Data on HoLuO3 by Materials Project

description: LuHoO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Lu–O bond distances ranging from 2.17–2.25 Å. Ho3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Ho3+ atoms to form distorted corner-sharing OHo2Lu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent Ho3+ atoms.
DOI: 10.17188/1299794
title: Materials Data on CaLaI5 by Materials Project

description: CaLaI5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two CaLaI5 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded to six I1- atoms to form edge-sharing CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.11–3.16 Å. La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.16–3.58 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent La3+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent La3+ atoms.
DOI: 10.17188/1299795
title: Materials Data on La4Ti3O12 by Materials Project

description: La4Ti3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.71 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.65 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are a spread of Ti–O bond distances ranging from 2.00–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Ti4+ atom.
DOI: 10.17188/1299796
title: Materials Data on Na3BiBAsO7 by Materials Project

description: Na3BBiAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.86 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.64 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.42 Å) B–O bond length. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.64 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–71°. There is one shorter (1.71 Å) and three longer (1.74 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded to three Na1+, one B3+, and one Bi3+ atom to form distorted corner-sharing ONa3BiB trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Bi3+, and one As5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Na1+, one Bi3+, and one As5+ atom to form distorted corner-sharing ONa2BiAs tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Bi3+, and one As5+ atom.
DOI: 10.17188/1299797
title: Materials Data on Li2CuAsCO7 by Materials Project

description: Li2CuCAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.70 Å. Cu3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.55 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.34 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+, one Cu3+, and one As5+ atom.
DOI: 10.17188/1299798
title: Materials Data on Na6Cu2As(CO4)4 by Materials Project

description: Na6Cu2As(CO4)4 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–86°. There are a spread of Na–O bond distances ranging from 2.41–2.46 Å. Cu+2.50+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share edges with six equivalent NaO6 octahedra. All Cu–O bond lengths are 2.10 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.29 Å. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All As–O bond lengths are 1.71 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cu+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and one As5+ atom to form distorted edge-sharing ONa3As trigonal pyramids.
DOI: 10.17188/1299799
title: Materials Data on Ta9PO25 by Materials Project

description: Ta9PO25 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is two shorter (1.94 Å) and four longer (2.01 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of Ta–O bond distances ranging from 1.85–2.25 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four TaO6 octahedra, a cornercorner with one PO4 tetrahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of Ta–O bond distances ranging from 1.84–2.25 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 39°. All P–O bond lengths are 1.55 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom.
DOI: 10.17188/1299800
title: Materials Data on RbFe5O8 (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: 10.17188/1299801
title: Materials Data on Rb3FeO3 (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: 10.17188/1299802
title: Materials Data on LiMn2(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: 10.17188/1299803
title: Materials Data on CrGaO4 (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