Materials Data on Li19V8(BO3)16 by Materials Project

Abstract

Li19V8(BO3)16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three VO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 59–82°. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the second Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.28 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with two VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 2.00–2.18 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with two VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 1.96–2.19 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. In the sixth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.44 Å. In the seventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Li–O bond distances ranging from 1.89–2.22 Å. In the eighth Li site, Li is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.49 Å. In the ninth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share edges with two VO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.39 Å. In the tenth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share an edgeedge with one VO6 octahedra, edges with two LiO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.02–2.35 Å. In the eleventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the twelfth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two LiO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 1.96–2.24 Å. In the thirteenth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the fourteenth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, edges with two VO6 octahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.48 Å. In the fifteenth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.29 Å. In the sixteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.88–2.08 Å. In the seventeenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the eighteenth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two VO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. In the nineteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two LiO5 trigonal bipyramids, corners with three VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.14 Å. There are eight inequivalent V sites. In the first V site, V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.81–2.03 Å. In the second V site, V is bonded to five O atoms to form VO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.82–2.04 Å. In the third V site, V is bonded to five O atoms to form VO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.82–2.02 Å. In the fourth V site, V is bonded to five O atoms to form VO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.81–2.01 Å. In the fifth V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with four LiO4 tetrahedra and edges with three LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.99–2.21 Å. In the sixth V site, V is bonded to five O atoms to form VO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.78–2.03 Å. In the seventh V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra and edges with three LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.98–2.19 Å. In the eighth V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.97–2.45 Å. There are sixteen inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eleventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the twelfth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the thirteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. In the fourteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the fifteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the sixteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one B atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one B atom. In the third O site, O is bonded to two Li, one V, and one B atom to form distorted corner-sharing OLi2VB tetrahedra. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one V, and one B atom. In the fifth O site, O is bonded to three Li, one V, and one B atom to form a mixture of distorted edge and corner-sharing OLi3VB trigonal bipyramids. In the sixth O site, O is bonded in a 4-coordinate geometry to two Li, one V, and one B atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Li, one V, and one B atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Li, one V, and one B atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one B atom.