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All sourcesNASA NTRSDOE OSTI
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 Li2V(Si2O5)3 by Materials Project

Li2V(Si2O5)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.57 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.33 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.08 Å. There are six 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 44°. There are a spread of Si–O bond distances ranging from 1.61–1.66 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 is three shorter (1.62 Å) and one longer (1.67 Å) Si–O bond length. In the third 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 52°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth 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 43°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifth 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 51°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the sixth 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 58°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one Si4+ atom. 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 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V(Si2O5)3 by Materials Project

Li2V(Si2O5)3 crystallizes in the monoclinic P2_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 1.93–2.55 Å. In the second 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 2.05–2.46 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.08 Å. There are six 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 49°. 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 a cornercorner with one VO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third 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 49°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth 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 32°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth 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 41°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the sixth 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 57°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one V4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V(Si2O5)3 by Materials Project

Li2V(Si2O5)3 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 in a 2-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.62 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.04 Å) Li–O bond lengths. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–1.98 Å. There are three 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 35°. There are a spread of Si–O bond distances ranging from 1.61–1.65 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 48°. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the third 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 37°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V(Si2O5)3 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↗