Materials Data on Li2V18O39 by Materials Project

Abstract

Li2V18O39 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent VO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, edges with two equivalent LiO5 square pyramids, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 73°. There are a spread of Li–O bond distances ranging from 2.01–2.42 Å. There are nine inequivalent V+4.22+ sites. In the first V+4.22+ site, V+4.22+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent LiO5 square pyramids, a cornercorner with one VO5 trigonal bipyramid, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of V–O bond distances ranging from 1.77–2.12 Å. In the second V+4.22+ site, V+4.22+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of V–O bond distances ranging from 1.81–2.05 Å. In the third V+4.22+ site, V+4.22+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two VO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent LiO5 square pyramids, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of V–O bond distances ranging from 1.68–2.00 Å. In the fourth V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.41 Å. In the fifth V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.30 Å. In the sixth V+4.22+ site, V+4.22+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of V–O bond distances ranging from 1.89–2.06 Å. In the seventh V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.32 Å. In the eighth V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.38 Å. In the ninth V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.33 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three equivalent V+4.22+ atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms. In the seventh O2- site, O2- is bonded to four V+4.22+ atoms to form a mixture of distorted corner and edge-sharing OV4 tetrahedra. In the eighth O2- site, O2- is bonded to four V+4.22+ atoms to form a mixture of distorted corner and edge-sharing OV4 tetrahedra. In the ninth O2- site, O2- is bonded to four V+4.22+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.22+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two V+4.22+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one V+4.22+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three V+4.22+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.22+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms.