Materials Data on Li2VCO5 by Materials Project

Li2VCO5 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 a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Li–O bond distances ranging from 1.97–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 2.04–2.16 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four VO6 octahedra, edges with two VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the fourth 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 VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Li–O bond distances ranging from 1.97–2.24 Å. In the fifth 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 VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 2.04–2.18 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four VO6 octahedra, edges with two VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Li–O bond distances ranging from 2.07–2.15 Å. In the eighth 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 VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Li–O bond distances ranging from 1.97–2.22 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–63°. There are a spread of V–O bond distances ranging from 1.85–2.09 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–65°. There are a spread of V–O bond distances ranging from 1.85–2.09 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–63°. There are a spread of V–O bond distances ranging from 1.85–2.09 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–63°. There are a spread of V–O bond distances ranging from 1.85–2.09 Å. There are four 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 1.26–1.32 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 1.26–1.32 Å. In the third 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 1.27–1.32 Å. In the fourth 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 1.27–1.32 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent V4+ atoms to form distorted OLi2V2 tetrahedra that share corners with three OLi3V2 square pyramids, corners with three OLi2V2 tetrahedra, and an edgeedge with one OLi3V2 square pyramid. In the second O2- site, O2- is bonded to three Li1+ and two equivalent V4+ atoms to form OLi3V2 square pyramids that share corners with two equivalent OLi3V2 square pyramids, corners with three OLi2V2 tetrahedra, edges with three OLi3V2 square pyramids, and an edgeedge with one OLi2V2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V4+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V4+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V4+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V4+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C4+ atom. In the ninth O2- site, O2- is bonded to three Li1+ and two equivalent V4+ atoms to form OLi3V2 square pyramids that share corners with two equivalent OLi3V2 square pyramids, corners with three OLi2V2 tetrahedra, edges with three OLi3V2 square pyramids, and an edgeedge with one OLi2V2 tetrahedra. In the tenth O2- site, O2- is bonded to two Li1+ and two equivalent V4+ atoms to form distorted OLi2V2 tetrahedra that share corners with three OLi3V2 square pyramids, corners with three OLi2V2 tetrahedra, and an edgeedge with one OLi3V2 square pyramid. In the eleventh O2- site, O2- is bonded to two Li1+ and two equivalent V4+ atoms to form distorted OLi2V2 tetrahedra that share corners with three OLi3V2 square pyramids, corners with three OLi2V2 tetrahedra, and an edgeedge with one OLi3V2 square pyramid. In the twelfth O2- site, O2- is bonded to three Li1+ and two equivalent V4+ atoms to form OLi3V2 square pyramids that share corners with two equivalent OLi3V2 square pyramids, corners with three OLi2V2 tetrahedra, edges with three OLi3V2 square pyramids, and an edgeedge with one OLi2V2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V4+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V4+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V4+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V4+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded to three Li1+ and two equivalent V4+ atoms to form OLi3V2 square pyramids that share corners with two equivalent OLi3V2 square pyramids, corners with three OLi2V2 tetrahedra, edges with three OLi3V2 square pyramids, and an edgeedge with one OLi2V2 tetrahedra. In the twentieth O2- site, O2- is bonded to two Li1+ and two equivalent V4+ atoms to form distorted OLi2V2 tetrahedra that share corners with three OLi3V2 square pyramids, corners with three OLi2V2 tetrahedra, and an edgeedge with one OLi3V2 square pyramid.