Materials Data on Li3V3(BO5)2 by Materials Project

Abstract

Li3V3(BO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first 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 69°. There are a spread of Li–O bond distances ranging from 2.04–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 1.95–2.17 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four VO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of Li–O bond distances ranging from 1.92–2.25 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 63–68°. There are a spread of Li–O bond distances ranging from 2.02–2.27 Å. In the sixth 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 LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. There are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of V–O bond distances ranging from 1.96–2.10 Å. In the second V+3.67+ site, V+3.67+ 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 6–59°. There are a spread of V–O bond distances ranging from 1.92–2.07 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–57°. There are a spread of V–O bond distances ranging from 1.95–2.08 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of V–O bond distances ranging from 1.99–2.12 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–63°. There are a spread of V–O bond distances ranging from 1.85–2.11 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four LiO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of V–O bond distances ranging from 1.84–2.27 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent V+3.67+ atoms to form distorted OLi2V2 tetrahedra that share corners with three OLiV4 square pyramids, corners with four OLi2VB tetrahedra, a cornercorner with one OLi2V2 trigonal pyramid, and an edgeedge with one OLi3V2 square pyramid. In the second O2- site, O2- is bonded to one Li1+ and four V+3.67+ atoms to form OLiV4 square pyramids that share corners with two equivalent OLiV4 square pyramids, corners with three OLi2V2 trigonal pyramids, edges with three OLiV4 square pyramids, and an edgeedge with one OLiV3 trigonal pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the ninth O2- site, O2- is bonded to three Li1+ and two equivalent V+3.67+ atoms to form OLi3V2 square pyramids that share corners with three OLi2V2 tetrahedra, corners with two equivalent OLi2V3 trigonal bipyramids, edges with two equivalent OLi3V2 square pyramids, an edgeedge with one OLi2V2 tetrahedra, and an edgeedge with one OLi2V3 trigonal bipyramid. In the tenth O2- site, O2- is bonded to one Li1+ and three V+3.67+ atoms to form distorted OLiV3 trigonal pyramids that share corners with two equivalent OLiV4 square pyramids, a cornercorner with one OLi2V2 tetrahedra, a cornercorner with one OLi2V3 trigonal bipyramid, corners with two equivalent OLiV3 trigonal pyramids, and an edgeedge with one OLiV4 square pyramid. In the eleventh O2- site, O2- is bonded to two Li1+ and two equivalent V+3.67+ atoms to form OLi2V2 tetrahedra that share corners with three OLiV4 square pyramids, corners with four OLi2VB tetrahedra, a cornercorner with one OLiV3 trigonal pyramid, and an edgeedge with one OLiV4 square pyramid. In the twelfth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.67+ atoms to form distorted OLi2V3 trigonal bipyramids that share corners with two equivalent OLi3V2 square pyramids, corners with three OLi2V2 trigonal pyramids, an edgeedge with one OLi3V2 square pyramid, edges with two equivalent OLi2V3 trigonal bipyramids, and an edgeedge with one OLi2V2 trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.67+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+, one V+3.67+, and one B3+ atom to form distorted OLi2VB tetrahedra that share corners with six OLi2VB tetrahedra and edges with two equivalent OLiV4 square pyramids. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+ and four V+3.67+ atoms to form OLiV4 square pyramids that share corners with two equivalent OLiV4 square pyramids, corners with three OLi2V2 tetrahedra, edges with three OLiV4 square pyramids, and edges with three OLi2VB tetrahedra. In the twentieth O2- site, O2- is bonded to two Li1+ and two equivalent V+3.67+ atoms to form distorted OLi2V2 trigonal pyramids that share a cornercorner with one OLiV4 square pyramid, a cornercorner with one OLi2V2 tetrahedra, corners with two equivalent OLi2V3 trigonal bipyramids, corners with two equivalent OLi2V2 trigonal pyramids, and an edgeedge with one OLi2V3 trigonal bipyramid.