DOI: 10.17188/1284750
title: Materials Data on Li3V2(PO4)3 by Materials Project

description: Li3V2(PO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.06 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 1.97–2.38 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 1.90–2.78 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.32 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.77 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.21 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.29 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form distorted edge-sharing VO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 1.94–2.25 Å. In the third V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.12 Å. In the fourth V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.11 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a water-like geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.54 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.54 Å. In the fifth P5+ site, P5+ is bonded in a water-like geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.55 Å. In the sixth P5+ site, P5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.59–1.78 Å. In the eighth P5+ site, P5+ is bonded in a water-like geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.54 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V3+, and one O2- atom. The O–O bond length is 1.47 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V3+, one P5+, and one O2- atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one O2- atom. The O–O bond length is 1.40 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V3+, and one O2- atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one V3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+, one V3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+ and one V3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in an L-shaped geometry to one Li1+ and one V3+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one V3+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V3+ and one P5+ atom.