Materials Data on LiV4O10 by Materials Project

Abstract

LiV4O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.15 Å. There are twelve inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.32 Å. In the second V+4.75+ site, V+4.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.43 Å. In the third V+4.75+ site, V+4.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.34 Å. In the fourth V+4.75+ site, V+4.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.37 Å. In the fifth V+4.75+ site, V+4.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.25 Å. In the sixth V+4.75+ site, V+4.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.30 Å. In the seventh V+4.75+ site, V+4.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.27 Å. In the eighth V+4.75+ site, V+4.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.28 Å. In the ninth V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.02 Å. In the tenth V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.03 Å. In the eleventh V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.02 Å. In the twelfth V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.03 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.75+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.75+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four V+4.75+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.75+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one V+4.75+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Li1+ and one V+4.75+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V+4.75+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Li1+ and one V+4.75+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.75+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.75+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.75+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.75+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.75+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.75+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.75+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.75+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one V+4.75+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one V+4.75+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one V+4.75+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one V+4.75+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one V+4.75+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one V+4.75+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one V+4.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one V+4.75+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.75+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.75+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.75+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.75+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two V+4.75+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to two V+4.75+ atoms.