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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li9V5(SiO8)2 by Materials Project

Li9V5(SiO8)2 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent SiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one VO6 octahedra, edges with three equivalent SiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Li–O bond distances ranging from 2.05–2.35 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent SiO6 octahedra, corners with three VO6 octahedra, edges with two equivalent SiO6 octahedra, edges with three VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Li–O bond distances ranging from 2.05–2.35 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one SiO6 octahedra, corners with four VO6 octahedra, an edgeedge with one SiO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.06–2.37 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one SiO6 octahedra, corners with five VO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Li–O bond distances ranging from 2.13–2.41 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four equivalent SiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Li–O bond distances ranging from 2.06–2.12 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent SiO6 octahedra, edges with three VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of V–O bond distances ranging from 1.97–2.09 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one SiO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of V–O bond distances ranging from 2.03–2.12 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four shorter (2.04 Å) and two longer (2.07 Å) V–O bond lengths. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one SiO6 octahedra, edges with three VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Si–O bond distances ranging from 1.81–1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one V3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi4VSi octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to four Li1+, one V3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi4VSi octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth O2- site, O2- is bonded to three Li1+, two V3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi3V2Si octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the fifth O2- site, O2- is bonded to three Li1+, two V3+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi3V2Si octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the sixth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with six OLi4VSi octahedra and edges with twelve OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eighth O2- site, O2- is bonded to four Li1+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing OLi4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVSiO4 by Materials Project

LiVSiO4 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.07 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.10 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.04 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.90 Å) and two longer (1.93 Å) V–O bond length. In the second V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four SiO4 tetrahedra. All V–O bond lengths are 1.91 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four VO4 tetrahedra. All Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four VO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one Si4+ 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 Li10V(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↗