DOI: 10.17188/1301365
title: Materials Data on Li2V5B3O13 by Materials Project

description: Li2V5B3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 1.90–2.37 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one VO7 pentagonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent VO7 pentagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Li–O bond distances ranging from 2.00–2.19 Å. There are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to seven O2- atoms to form distorted VO7 pentagonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid, edges with four equivalent VO7 pentagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 2.04–2.23 Å. In the second V3+ site, V3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 2.05–2.40 Å. In the third V3+ site, V3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 2.01–2.23 Å. In the fourth V3+ site, V3+ is bonded to seven O2- atoms to form distorted VO7 pentagonal bipyramids that share a cornercorner with one VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent VO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 2.03–2.31 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO7 pentagonal bipyramid, a cornercorner with one LiO5 trigonal bipyramid, edges with two equivalent VO6 octahedra, and edges with two equivalent VO7 pentagonal bipyramids. There are a spread of V–O bond distances ranging from 1.96–2.12 Å. There are three 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 1.36–1.39 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 1.38–1.40 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 (1.40 Å) B–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V3+ and one B3+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one V3+, and one B3+ atom to form distorted OLi2VB tetrahedra that share corners with four OLi2VB tetrahedra, corners with two equivalent OLi3VB trigonal bipyramids, and an edgeedge with one OLi3VB trigonal bipyramid. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three V3+ and one B3+ atom. In the fifth O2- site, O2- is bonded to four V3+ atoms to form a mixture of edge and corner-sharing OV4 tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three V3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V3+, and one B3+ atom. In the eighth O2- site, O2- is bonded to four V3+ atoms to form OV4 tetrahedra that share corners with three OV4 tetrahedra, corners with three equivalent OLi3VB trigonal bipyramids, a cornercorner with one OV4 trigonal pyramid, and edges with two equivalent OV4 tetrahedra. In the ninth O2- site, O2- is bonded to three Li1+, one V3+, and one B3+ atom to form distorted OLi3VB trigonal bipyramids that share corners with three OV4 tetrahedra, corners with four OLi3VB trigonal bipyramids, corners with two equivalent OV4 trigonal pyramids, an edgeedge with one OLi2VB tetrahedra, and an edgeedge with one OLi3VB trigonal bipyramid. In the tenth O2- site, O2- is bonded to three equivalent Li1+, one V3+, and one B3+ atom to form distorted OLi3VB trigonal bipyramids that share corners with three equivalent OV4 tetrahedra, corners with four OLi3VB trigonal bipyramids, and edges with three OLi3VB trigonal bipyramids. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three V3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded to four V3+ atoms to form distorted OV4 trigonal pyramids that share corners with two OV4 tetrahedra, corners with two equivalent OLi3VB trigonal bipyramids, corners with two equivalent OV4 trigonal pyramids, and edges with three OV4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four V3+ atoms to form OV4 tetrahedra that share corners with five OV4 tetrahedra, a cornercorner with one OLi3VB trigonal bipyramid, a cornercorner with one OV4 trigonal pyramid, edges with two equivalent OV4 tetrahedra, and edges with two equivalent OV4 trigonal pyramids.