DOE OSTI2020
LiV(SO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first 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 1.92–2.51 Å. In the second 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 1.95–2.54 Å. In the third 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 1.94–2.70 Å. In the fourth 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 1.94–2.41 Å. In the fifth 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 1.97–2.56 Å. In the sixth 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 1.96–2.55 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with four VO6 octahedra, corners with two SO4 tetrahedra, and edges with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Li–O bond distances ranging from 1.96–2.28 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with four VO6 octahedra, corners with two SO4 tetrahedra, and edges with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Li–O bond distances ranging from 1.99–2.26 Å. There are eight inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 pentagonal pyramid and corners with six SO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.02–2.12 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 pentagonal pyramid and corners with six SO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.00–2.15 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 pentagonal pyramid and corners with six SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.98–2.10 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 pentagonal pyramid and corners with six SO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.01–2.11 Å. In the fifth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.04–2.08 Å. In the sixth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.01–2.11 Å. In the seventh V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 pentagonal pyramids and corners with six SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. In the eighth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 pentagonal pyramids and corners with six SO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.02–2.11 Å. There are sixteen inequivalent S5+ sites. In the first S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the fourth S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of S–O bond distances ranging from 1.44–1.52 Å. In the fifth S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the sixth S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the seventh S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of S–O bond distances ranging from 1.43–1.55 Å. In the eighth S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of S–O bond distances ranging from 1.43–1.55 Å. In the ninth S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of S–O bond distances ranging from 1.44–1.52 Å. In the tenth S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. In the eleventh S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the twelfth S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the thirteenth S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the fourteenth S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the fifteenth S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the sixteenth S5+ site, S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three VO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one S5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one S5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one S5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one S5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one S5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one S5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one S5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one S5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one S5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one S5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S5+ atom. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to one S5+ atom. In the thirty-sixth O2- site, O2- is bonded in a single-bond geometry to one S5+ atom. In