DOI: 10.17188/1266374
title: Materials Data on LiV6O13 by Materials Project

description: LiV6O13 crystallizes in the triclinic P-1 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 octahedra tilt angles range from 69–77°. There are a spread of Li–O bond distances ranging from 1.99–2.41 Å. There are six inequivalent V+4.17+ sites. In the first V+4.17+ site, V+4.17+ 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 5–22°. There are a spread of V–O bond distances ranging from 1.68–2.01 Å. In the second V+4.17+ site, V+4.17+ is bonded to six O2- atoms to form distorted 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 29°. There are a spread of V–O bond distances ranging from 1.80–2.19 Å. In the third V+4.17+ site, V+4.17+ 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 23°. There are a spread of V–O bond distances ranging from 1.90–2.06 Å. In the fourth V+4.17+ site, V+4.17+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.45 Å. In the fifth V+4.17+ site, V+4.17+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.40 Å. In the sixth V+4.17+ site, V+4.17+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.44 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two V+4.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V+4.17+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.17+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three V+4.17+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three equivalent V+4.17+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent V+4.17+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.17+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.17+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.17+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.17+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two V+4.17+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two V+4.17+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two V+4.17+ atoms.