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DOE OSTI2020

Materials Data on Li2V(Si2O5)3 by Materials Project

Li2V(Si2O5)3 crystallizes in the orthorhombic Imma 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 2.05–2.38 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SiO4 tetrahedra. There is two shorter (1.94 Å) and four longer (1.98 Å) V–O bond length. There are two 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 VO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one V4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVSiO4 by Materials Project

LiVSiO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight 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 SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.06 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 SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four VO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.07 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four VO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.11 Å. There are eight inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. All V–O bond lengths are 1.94 Å. In the second V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.93 Å) and three longer (1.94 Å) V–O bond length. In the third V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.95 Å) V–O bond length. In the fourth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.92–1.95 Å. In the fifth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–1.95 Å. In the sixth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–1.95 Å. In the seventh V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.92–1.95 Å. In the eighth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.95 Å) V–O bond length. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four VO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four VO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four VO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four VO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four VO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four VO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four VO4 tetrahedra. All Si–O bond lengths are 1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four VO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one V3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one V3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV2(SiO4)2 by Materials Project

LiV2(SiO4)2 crystallizes in the triclinic P1 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 distorted LiO4 tetrahedra that share corners with six VO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–77°. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six VO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–77°. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.23 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.80–2.20 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.23 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.80–2.20 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 corners with six VO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six VO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six VO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–60°. 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 corners with six VO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.50+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+3.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+3.50+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+3.50+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+3.50+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.50+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two V+3.50+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+3.50+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+3.50+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+3.50+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVSiO5 by Materials Project

LiVSiO5 crystallizes in the orthorhombic Pmc2_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 six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.66 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent SiO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Li–O bond distances ranging from 2.14–2.62 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–1.93 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent LiO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 66–68°. There are a spread of V–O bond distances ranging from 1.63–1.90 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with four VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 65–68°. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V5+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVSiO4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9V5(Si5O16)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VSi2O7 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVSiO4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV(SiO3)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVSiO4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VSiO4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V2(SiO5)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V(SiO3)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VSi7O16 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVSiO4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVSiO4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V2(SiO5)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VSi2O7 by Materials Project

Li2VSi2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, corners with four SiO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, corners with four SiO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 1.96–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.93–2.28 Å. In the seventh 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 2.16–2.40 Å. In the eighth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.85 Å) and two longer (1.86 Å) Li–O bond length. In the ninth 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 2.05–2.87 Å. In the tenth 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 2.18–2.78 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 1.94–2.24 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.97–2.15 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 pentagonal pyramids that share corners with four LiO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.10 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.17 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–2.07 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 pentagonal pyramids that share corners with four LiO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.18 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.11 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.04 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–45°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V4+, and one Si4+ atom to form distorted edge-sharing OLi2VSi trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one V4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded to two Li1+, one V4+, and one Si4+ atom to form distorted corner-sharing OLi2VSi tetrahedra. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to

36 MATERIALS SCIENCE↗