DOI: 10.17188/1299731
title: Materials Data on Li3V3(BO5)2 by Materials Project

description: 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 distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of Li–O bond distances ranging from 2.00–2.36 Å. In the second 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 7–28°. There are a spread of Li–O bond distances ranging from 1.94–2.33 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of Li–O bond distances ranging from 1.94–2.44 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Li–O bond distances ranging from 2.08–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with three LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 16–32°. There are a spread of Li–O bond distances ranging from 2.06–2.23 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 VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.04–2.23 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 distorted VO6 octahedra that share corners with three LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–O bond distances ranging from 1.69–2.15 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 two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–58°. There are a spread of V–O bond distances ranging from 1.85–2.05 Å. In the third 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 58–63°. There are a spread of V–O bond distances ranging from 1.94–2.13 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 VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of V–O bond distances ranging from 1.74–2.09 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 LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–55°. There are a spread of V–O bond distances ranging from 1.99–2.20 Å. In the sixth 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 three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 16–65°. There are a spread of V–O bond distances ranging from 1.77–2.16 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 1.33–1.45 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 1.34–1.43 Å. In the third 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 1.32–1.48 Å. 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 in a distorted rectangular see-saw-like geometry to three Li1+ and one V+3.67+ atom. In the second 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 OLiV3 tetrahedra, and an edgeedge with one OLi2V3 trigonal bipyramid. In the third 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 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 distorted rectangular see-saw-like geometry to three Li1+ 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 4-coordinate geometry to one Li1+, two equivalent 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 in a 5-coordinate geometry to four Li1+ and one V+3.67+ atom. In the tenth O2- site, O2- is bonded to one Li1+ and three V+3.67+ atoms to form distorted OLiV3 tetrahedra that share corners with three OLi3V2 square pyramids, corners with two equivalent OLiV3 tetrahedra, and an edgeedge with one OLi3V2 square pyramid. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.67+ atoms to form OLi2V3 square pyramids that share corners with three OLi2V2 tetrahedra, edges with two equivalent OLi2V3 square pyramids, and an edgeedge with one OLi2V2 tetrahedra. In the thirteenth 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 fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.67+ and one B3+ atom. In the fifteenth 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 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 in a 1-coordinate geometry to three V+3.67+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the nineteenth 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, an edgeedge with one OLi3V2 square pyramid, and edges with two equivalent OLi2V3 trigonal bipyramids. In the twentieth 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 OLi3V2 square pyramids, corners with two equivalent OLi2V2 tetrahedra, and an edgeedge with one OLi2V3 square pyramid.