Materials Data on LiV6O15 by Materials Project

Abstract

LiV6O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.49 Å. There are six inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.01 Å. In the second V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.01 Å. In the third V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.36 Å. In the fourth V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.27 Å. In the fifth V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.49 Å. In the sixth V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.27 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V+4.83+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V+4.83+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V+4.83+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one V+4.83+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.83+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V+4.83+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V+4.83+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to four V+4.83+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.83+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two V+4.83+ atoms.