Materials Data on Li7V4(CO3)10 by Materials Project

Abstract

Li7V4(CO3)10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent VO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–76°. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO4 trigonal pyramid and edges with two equivalent LiO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 2.06–2.39 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.50 Å. In the fourth 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 2.00–2.63 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra and a faceface with one VO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 71°. There are a spread of Li–O bond distances ranging from 1.94–2.20 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.28 Å. In the seventh 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 1.90–2.29 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 1.99–2.60 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO5 trigonal bipyramid and corners with two equivalent LiO4 trigonal pyramids. There are a spread of V–O bond distances ranging from 2.04–2.11 Å. In the third V5+ site, V5+ is bonded to seven O2- atoms to form distorted VO7 pentagonal bipyramids that share a faceface with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 2.03–2.32 Å. In the fourth 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 1.88–2.37 Å. There are ten inequivalent C+3.30+ sites. In the first C+3.30+ site, C+3.30+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the second C+3.30+ site, C+3.30+ 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 third C+3.30+ site, C+3.30+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.34 Å. In the fourth C+3.30+ site, C+3.30+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the fifth C+3.30+ site, C+3.30+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the sixth C+3.30+ site, C+3.30+ 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 seventh C+3.30+ site, C+3.30+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.38 Å. In the eighth C+3.30+ site, C+3.30+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the ninth C+3.30+ site, C+3.30+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.37 Å) C–O bond length. In the tenth C+3.30+ site, C+3.30+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V5+, and one C+3.30+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V5+, and one C+3.30+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one C+3.30+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one C+3.30+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one V5+, and one C+3.30+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one C+3.30+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one V5+, and one C+3.30+ atom. In the eighth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one V5+, and one C+3.30+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V5+, and one C+3.30+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C+3.30+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one C+3.30+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one C+3.30+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one C+3.30+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one C+3.30+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C+3.30+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one C+3.30+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V5+, and one C+3.30+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one C+3.30+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one C+3.30+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one C+3.30+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one C+3.30+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one C+3.30+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one C+3.30+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C+3.30+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one C+3.30+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one C+3.30+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C+3.30+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one C+3.30+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one C+3.30+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one C+3.30+ atom.