Materials Data on LiVCO5 by Materials Project

Abstract

LiVCO5 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 to six O2- atoms to form LiO6 octahedra that share corners with three VO5 trigonal bipyramids and edges with three LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.34 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one VO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, and edges with two VO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.37 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 2.03–2.68 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO5 trigonal bipyramid and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.43 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO5 trigonal bipyramid and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.38 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 2.05–2.59 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.42 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.30 Å. There are eight inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.32 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–80°. There are a spread of V–O bond distances ranging from 1.64–2.02 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.07 Å. In the fourth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.08 Å. In the fifth 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 two equivalent VO5 trigonal bipyramids, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of V–O bond distances ranging from 1.63–2.00 Å. In the sixth V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 83°. There are a spread of V–O bond distances ranging from 1.62–2.02 Å. In the seventh V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. In the eighth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.41 Å. There are eight inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.33 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.32 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one V5+ atom. In the fourth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted corner-sharing OLi2V2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V5+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V5+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted square pyramidal geometry to three Li1+ and two V5+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V5+ atoms. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V5+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two V5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one V5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V5+, and one C4+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one C4+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one C4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one C4+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one C4+ atom. In the thirty-seventh O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted corner-sharing OLi2V2 tetrahedra. In the thirty-eighth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one V5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V5+ atoms. In the fortieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V5+ atoms.