cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1300038
title: Materials Data on Li3Mn7O16 by Materials Project

description: Li3Mn7O16 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There is three shorter (1.98 Å) and one longer (2.01 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is three shorter (1.92 Å) and one longer (1.97 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is three shorter (1.92 Å) and one longer (1.99 Å) Li–O bond length. There are three inequivalent Mn+4.14+ sites. In the first Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–1.99 Å. In the second Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There is three shorter (1.92 Å) and three longer (1.96 Å) Mn–O bond length. In the third Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Mn+4.14+ atoms to form distorted edge-sharing OLiMn3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Mn+4.14+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Mn+4.14+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn+4.14+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.14+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three equivalent Mn+4.14+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+4.14+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn+4.14+ atoms.
DOI: 10.17188/1300039
title: Materials Data on GeWO4 by Materials Project

description: WGeO4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of W–O bond distances ranging from 1.88–2.04 Å. Ge4+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (1.97 Å) and two longer (2.30 Å) Ge–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one W4+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W4+ atoms.
DOI: 10.17188/1300040
title: Materials Data on LiAlFeO4 by Materials Project

description: LiFeAlO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (1.96 Å) and two longer (2.10 Å) Li–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent AlO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. There are four inequivalent O sites. In the first O site, O is bonded to one Fe and three equivalent Al atoms to form OAl3Fe trigonal pyramids that share a cornercorner with one OLi2AlFe2 trigonal bipyramid, corners with two equivalent OAl3Fe trigonal pyramids, edges with two equivalent OLi2AlFe2 trigonal bipyramids, and edges with two equivalent OAl3Fe trigonal pyramids. In the second O site, O is bonded in a 3-coordinate geometry to one Li and two equivalent Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to one Fe and two equivalent Al atoms. In the fourth O site, O is bonded to two equivalent Li, two equivalent Fe, and one Al atom to form distorted OLi2AlFe2 trigonal bipyramids that share a cornercorner with one OAl3Fe trigonal pyramid, edges with two equivalent OLi2AlFe2 trigonal bipyramids, and edges with two equivalent OAl3Fe trigonal pyramids.
DOI: 10.17188/1300041
title: Materials Data on Ga2WO6 by Materials Project

description: WGa2O6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent GaO6 octahedra and an edgeedge with one GaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of W–O bond distances ranging from 1.81–2.16 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.94 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent WO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Ga–O bond distances ranging from 1.95–2.06 Å. In the third Ga3+ site, Ga3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are four shorter (1.94 Å) and two longer (2.46 Å) Ga–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one W6+ and three Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one W6+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one W6+ and two Ga3+ atoms.
DOI: 10.17188/1300042
title: Materials Data on Rb5FeO4 (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: 10.17188/1300043
title: Materials Data on Na2VPCO7 by Materials Project

description: Na2VCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.72 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.03–2.12 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one V3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one V3+, and one P5+ atom.
DOI: 10.17188/1300044
title: Materials Data on Mg(IO3)2 by Materials Project

description: Mg(IO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Mg2+ is bonded to seven O2- atoms to form distorted corner-sharing MgO7 pentagonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.12–2.46 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and three I5+ atoms. There are a spread of O–I bond distances ranging from 1.88–2.70 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.62 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two equivalent I5+ atoms. There are one shorter (1.84 Å) and one longer (2.64 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.51 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two equivalent I5+ atoms. There are one shorter (1.88 Å) and one longer (2.46 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms.
DOI: 10.17188/1300045
title: Materials Data on RbLi2Ni2(BO3)3 by Materials Project

description: RbLi2Ni2(BO3)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with two equivalent RbO12 cuboctahedra, corners with two equivalent NiO4 tetrahedra, edges with two equivalent RbO12 cuboctahedra, edges with two equivalent LiO4 tetrahedra, edges with four equivalent NiO4 tetrahedra, and faces with two equivalent LiO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.03–3.48 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, an edgeedge with one RbO12 cuboctahedra, and a faceface with one RbO12 cuboctahedra. There are a spread of Li–O bond distances ranging from 1.89–2.01 Å. Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one RbO12 cuboctahedra, corners with three equivalent LiO4 tetrahedra, and edges with two equivalent RbO12 cuboctahedra. There are a spread of Ni–O bond distances ranging from 1.85–1.89 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Ni3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Li1+, one Ni3+, and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Rb1+, one Li1+, one Ni3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Li1+, one Ni3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+, two equivalent Li1+, and one B3+ atom.
DOI: 10.17188/1300046
title: Materials Data on Li4ZrO4 by Materials Project

description: Li4ZrO4 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 2.03–2.69 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.33 Å. In the third 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 1.96–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.00 Å. Zr4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zr–O bond distances ranging from 1.98–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to five Li1+ and one Zr4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one Zr4+ atom to form distorted OLi3Zr tetrahedra that share corners with six equivalent OLi5Zr octahedra, corners with two equivalent OLi4Zr trigonal bipyramids, and an edgeedge with one OLi3Zr tetrahedra. The corner-sharing octahedra tilt angles range from 51–78°. In the third O2- site, O2- is bonded to four Li1+ and one Zr4+ atom to form OLi4Zr trigonal bipyramids that share a cornercorner with one OLi5Zr octahedra, corners with two equivalent OLi3Zr tetrahedra, corners with two equivalent OLi4Zr trigonal bipyramids, and edges with two equivalent OLi5Zr octahedra. The corner-sharing octahedral tilt angles are 79°. In the fourth O2- site, O2- is bonded to five Li1+ and one Zr4+ atom to form distorted OLi5Zr octahedra that share corners with six equivalent OLi3Zr tetrahedra, a cornercorner with one OLi4Zr trigonal bipyramid, an edgeedge with one OLi5Zr octahedra, and edges with two equivalent OLi4Zr trigonal bipyramids.
DOI: 10.17188/1300048
title: Materials Data on RbLi2Mn2(BO3)3 by Materials Project

description: RbLi2Mn2(BO3)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.43 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three equivalent MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There is two shorter (1.92 Å) and two longer (1.95 Å) Mn–O bond length. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Mn3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Li1+, one Mn3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Li1+, one Mn3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+, two equivalent Li1+, and one B3+ atom.
DOI: 10.17188/1300050
title: Materials Data on Li3Al2FeO6 by Materials Project

description: Li3FeAl2O6 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m 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 two equivalent FeO6 octahedra, corners with four equivalent AlO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent AlO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.09–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent AlO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent AlO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are two shorter (2.09 Å) and four longer (2.18 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are four shorter (2.03 Å) and two longer (2.04 Å) Fe–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, edges with three equivalent AlO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There is four shorter (1.94 Å) and two longer (1.95 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Al3+ atoms to form a mixture of corner and edge-sharing OLi3Al2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Al3+ atoms to form a mixture of corner and edge-sharing OLi3Al2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1300053
title: Materials Data on LiZr2O4 by Materials Project

description: LiZr2O4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–1.98 Å. There are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Zr–O bond distances ranging from 2.18–2.23 Å. In the second Zr+3.50+ site, Zr+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Zr–O bond distances ranging from 2.10–2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Zr+3.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Zr+3.50+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Zr+3.50+ atoms to form distorted corner-sharing OLiZr3 tetrahedra.
DOI: 10.17188/1300054
title: Materials Data on Li2AlFeO4 by Materials Project

description: Li2FeAlO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.28 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent AlO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.92 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent FeO4 tetrahedra. All Al–O bond lengths are 1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one Al3+ atom. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra.