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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
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
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
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
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
Li3V8ZnO16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is two shorter (1.97 Å) and two longer (1.98 Å) Li–O bond length. There are two inequivalent V+3.38+ sites. In the first V+3.38+ site, V+3.38+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.05 Å. In the second V+3.38+ site, V+3.38+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.06 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. All Zn–O bond lengths are 1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three V+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the second O2- site, O2- is bonded to three V+3.38+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OV3Zn trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three equivalent V+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent V+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids.
LiZnVO4 crystallizes in the trigonal R3 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 VO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four ZnO4 tetrahedra. All V–O bond lengths are 1.75 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four ZnO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) V–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four VO4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.98 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four VO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Zn2+ atom.