cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1300055
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 distorted MgO5 square pyramids that share corners with three equivalent AsO4 tetrahedra, corners with three equivalent MgO5 trigonal bipyramids, an edgeedge with one MgO5 square pyramid, and an edgeedge with one AsO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.25 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with four MgO5 square pyramids and corners with five AsO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.94–2.37 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with five AsO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.00–2.31 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 square pyramids and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent MgO5 square pyramids, corners with three equivalent MgO5 trigonal bipyramids, and an edgeedge with one MgO5 square pyramid. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent 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 trigonal planar geometry to two equivalent Mg2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one As5+ atom.
DOI: 10.17188/1300056
title: Materials Data on ZnCrO4 by Materials Project

description: ZnCrO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.69 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cr6+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one Zn2+ atom.
DOI: 10.17188/1300057
title: Materials Data on Na4Cr2As(CO4)4 by Materials Project

description: Na4Cr2As(CO4)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–87°. There are a spread of Na–O bond distances ranging from 2.39–2.54 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–87°. There are a spread of Na–O bond distances ranging from 2.38–2.60 Å. Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with four NaO6 octahedra. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. 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. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share edges with four NaO6 octahedra. All As–O bond lengths are 1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr+3.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr+3.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cr+3.50+, and one C4+ atom.
DOI: 10.17188/1300058
title: Materials Data on Ga2WO6 by Materials Project

description: WGa2O6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with eight equivalent GaO6 octahedra and edges with two equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is four shorter (1.95 Å) and two longer (1.97 Å) W–O bond length. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent WO6 octahedra, corners with four equivalent GaO6 octahedra, an edgeedge with one WO6 octahedra, and an edgeedge with one GaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ga–O bond distances ranging from 1.98–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1300059
title: Materials Data on Na3BSbAsO7 by Materials Project

description: Na3BSbAsO7 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 2.51–2.78 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 2.34–2.58 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.44 Å. Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.82 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. 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 5-coordinate geometry to three Na1+, one B3+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three Na1+, one B3+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sb3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Sb3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Sb3+, and one As5+ atom.
DOI: 10.17188/1300060
title: Materials Data on LiTiFeO4 by Materials Project

description: LiFeTiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.93 Å) and two longer (2.03 Å) Li–O bond length. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent FeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Ti–O bond distances ranging from 1.91–2.14 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three equivalent Fe3+ atoms to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one OLi2Ti2Fe square pyramid, corners with two equivalent OTiFe3 trigonal pyramids, edges with two equivalent OLi2Ti2Fe square pyramids, and edges with two equivalent OTiFe3 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one Fe3+ atom to form distorted OLi2Ti2Fe square pyramids that share a cornercorner with one OTiFe3 trigonal pyramid, edges with two equivalent OLi2Ti2Fe square pyramids, and edges with two equivalent OTiFe3 trigonal pyramids.
DOI: 10.17188/1300061
title: Materials Data on Mg3(AsO4)2 by Materials Project

description: Mg3(AsO4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with four equivalent MgO6 octahedra. There are two shorter (2.08 Å) and four longer (2.13 Å) Mg–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There is three shorter (1.72 Å) and one longer (1.78 Å) As–O bond length. There are three 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 rectangular see-saw-like geometry to three Mg2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one As5+ atom.
DOI: 10.17188/1300062
title: Materials Data on Li2Hf2O5 by Materials Project

description: Li2Hf2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.13 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.56 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 1.92–2.47 Å. In the second Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 1.97–2.31 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OLi4Hf trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Hf4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hf4+ atoms. In the fifth O2- site, O2- is bonded to four Li1+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OLi4Hf trigonal bipyramids.
DOI: 10.17188/1300064
title: Materials Data on Li2Cr2O7 by Materials Project

description: Li2Cr2O7 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CrO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent LiO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 2.15–2.27 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with three equivalent CrO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.37 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.62–2.30 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent LiO6 octahedra and corners with three equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Cr–O bond distances ranging from 1.65–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Cr6+ atoms. In the third O2- site, O2- is bonded to three Li1+ and one Cr6+ atom to form distorted edge-sharing OLi3Cr tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cr6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cr6+ atom.
DOI: 10.17188/1300065
title: Materials Data on LiNbTe2WO12 (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: 10.17188/1300066
title: Materials Data on Na6Cr2As(CO4)4 by Materials Project

description: Na6Cr2As(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 CrO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–88°. There are a spread of Na–O bond distances ranging from 2.41–2.53 Å. Cr+2.50+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share edges with six equivalent NaO6 octahedra. All Cr–O bond lengths are 2.09 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 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 1.72 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 Cr+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: 10.17188/1300067
title: Materials Data on Gd3TaO7 by Materials Project

description: Gd3TaO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.38 Å) and two longer (2.42 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Gd–O bond distances ranging from 2.27–2.69 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Ta5+ atom to form distorted OGd3Ta tetrahedra that share corners with four equivalent OGd4 tetrahedra and edges with four OGd3Ta tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Gd3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.
DOI: 10.17188/1300070
title: Materials Data on CrPO5 (SG:85) 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: 10.17188/1300071
title: Materials Data on Ce(WO4)2 by Materials Project

description: Ce(WO4)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six WO4 tetrahedra. There are three shorter (2.23 Å) and three longer (2.27 Å) Ce–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form distorted WO4 tetrahedra that share corners with three equivalent CeO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There is one shorter (1.75 Å) and three longer (1.85 Å) W–O bond length. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent CeO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There is one shorter (1.78 Å) and three longer (1.83 Å) W–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ce4+ and one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ atom.
DOI: 10.17188/1300072
title: Materials Data on Ho(ClO4)3 by Materials Project

description: Ho(O4Cl)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ho is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ho–O bond distances ranging from 2.35–2.47 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ho and one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ho and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a water-like geometry to one Ho and one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1300074
title: Materials Data on Li3SiSnBO7 by Materials Project

description: Li3BSnSiO7 crystallizes in the monoclinic P2_1/m 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 1.99–2.27 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.68 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.21 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one B3+ atom to form corner-sharing OLi3B tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one B3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one B3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Sn4+, and one Si4+ atom to form distorted OLi2SiSn trigonal pyramids that share corners with two equivalent OLi3B tetrahedra, a cornercorner with one OLi2SiSn trigonal pyramid, and an edgeedge with one OLi2SiSn trigonal pyramid. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one Sn4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Sn4+, and one Si4+ atom.