DOE OSTI2020
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.