Materials Data on Li3V(BO2)5 by Materials Project

Abstract

Li3V(BO2)5 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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.79 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.33 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.52 Å. V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share an edgeedge with one VO6 octahedra and an edgeedge with one BO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.08–2.34 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.32–1.41 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one VO6 octahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one V2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V2+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one V2+, and one B3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent V2+, and one B3+ atom to form distorted edge-sharing OLiV2B tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V2+, and two B3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms.