cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1300025
title: Materials Data on Li2AlFeO4 by Materials Project

description: Li2FeAlO4 is Stannite-like structured and 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 to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.11 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.80–2.01 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Fe3+ atom to form OLi3Fe tetrahedra that share corners with ten OLi2AlFe tetrahedra and an edgeedge with one OLi3Fe tetrahedra. 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 one Li1+, one Fe3+, and two equivalent Al3+ atoms to form OLiAl2Fe tetrahedra that share corners with ten OLi3Fe tetrahedra and an edgeedge with one OLiAl2Fe tetrahedra.
DOI: 10.17188/1300026
title: Materials Data on KLiMnO2 by Materials Project

description: KLiMnO2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.87 Å) and four longer (2.98 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.82 Å) and two longer (2.91 Å) K–O bond lengths. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent MnO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.22 Å) Li–O bond lengths. Mn2+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+, two equivalent Li1+, and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, two equivalent Li1+, and two equivalent Mn2+ atoms.
DOI: 10.17188/1300027
title: Materials Data on Zr(SiNi)2 by Materials Project

description: Zr(NiSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Zr–Si bond lengths are 2.90 Å. Ni2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Zr4+, four equivalent Ni2+, and one Si4- atom. The Si–Si bond length is 2.33 Å.
DOI: 10.17188/1300028
title: Materials Data on Li2Ti3O7 by Materials Project

description: Li2Ti3O7 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and 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 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.66 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.68 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ti–O bond distances ranging from 1.82–2.24 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–26°. There are a spread of Ti–O bond distances ranging from 1.80–2.20 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–31°. There are a spread of Ti–O bond distances ranging from 1.71–2.34 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three equivalent OLi3Ti2 trigonal bipyramids, corners with two equivalent OTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and four Ti4+ atoms. In the third O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Li1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and two Ti4+ atoms to form OLi3Ti2 trigonal bipyramids that share corners with two equivalent OLi3Ti2 trigonal bipyramids, corners with three equivalent OTi4 trigonal pyramids, and edges with two equivalent OLi3Ti2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Li1+ and one Ti4+ atom.
DOI: 10.17188/1300029
title: Materials Data on Li2Si4NiO10 by Materials Project

description: Li2NiSi4O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 2.02–2.53 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 1.96–2.78 Å. Ni2+ is bonded to five O2- atoms to form NiO5 square pyramids that share corners with five SiO4 tetrahedra and an edgeedge with one NiO5 square pyramid. There are a spread of Ni–O bond distances ranging from 2.02–2.10 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NiO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NiO5 square pyramids and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NiO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NiO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ni2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Ni2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Ni2+, and one Si4+ atom.
DOI: 10.17188/1300030
title: Materials Data on Li2AlFeO4 by Materials Project

description: Li2FeAlO4 is Stannite-like structured and 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 to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.18 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with eight LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.79–2.10 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Fe3+ atom to form OLi3Fe tetrahedra that share corners with ten OLi3Fe tetrahedra and an edgeedge with one OLi2AlFe tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form OLi2AlFe tetrahedra that share corners with ten OLi3Fe tetrahedra and an edgeedge with one OLiAl2Fe tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form a mixture of distorted corner and edge-sharing OLi2AlFe tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Al3+ atoms to form OLiAl2Fe tetrahedra that share corners with ten OLi3Fe tetrahedra and an edgeedge with one OLi2AlFe tetrahedra.
DOI: 10.17188/1300031
title: Materials Data on LiSbWO6 by Materials Project

description: LiSbWO6 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Li1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.47–2.61 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–44°. There is two shorter (1.93 Å) and four longer (1.94 Å) W–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There is two shorter (1.99 Å) and four longer (2.00 Å) Sb–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one W6+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W6+, and one Sb5+ atom.
DOI: 10.17188/1300032
title: Materials Data on Li2AlFeO4 by Materials Project

description: Li2FeAlO4 is beta beryllia-derived structured and 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 to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.15 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There is three shorter (1.91 Å) and one longer (1.92 Å) Fe–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and corners with four equivalent LiO4 trigonal pyramids. There is one shorter (1.78 Å) and three longer (1.79 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlFe tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlFe tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi2AlFe trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra.
DOI: 10.17188/1300033
title: Materials Data on LiVTe2WO12 (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: 10.17188/1300035
title: Materials Data on Li2AlFeO4 by Materials Project

description: Li2FeAlO4 is Stannite-like 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 to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.92 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There is three shorter (1.79 Å) and one longer (1.80 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. 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.
DOI: 10.17188/1300036
title: Materials Data on Na3SiBSbO7 by Materials Project

description: Na3BSiSbO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.81 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.56 Å. B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.33 Å) and two longer (1.42 Å) B–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.12–2.26 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four Na and one B atom. In the second O site, O is bonded to three Na, one B, and one Sb atom to form a mixture of distorted edge and face-sharing ONa3BSb trigonal bipyramids. In the third O site, O is bonded to three Na, one B, and one Sb atom to form a mixture of distorted edge and face-sharing ONa3BSb trigonal bipyramids. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Si, and one Sb atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Si, and one Sb atom. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Na, one Si, and one Sb atom.
DOI: 10.17188/1300037
title: Materials Data on RbLi2Fe2(BO3)3 by Materials Project

description: RbLi2Fe2(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 FeO4 tetrahedra, edges with two equivalent RbO12 cuboctahedra, edges with two equivalent LiO4 tetrahedra, edges with four equivalent FeO4 tetrahedra, and faces with two equivalent LiO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.05–3.52 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three equivalent FeO4 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 1.91–2.03 Å. Fe3+ is bonded to four O2- atoms to form FeO4 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 Fe–O bond distances ranging from 1.89–1.92 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 are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 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 Fe3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Li1+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Rb1+, one Li1+, one Fe3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Li1+, one Fe3+, 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.