DOI: 10.17188/1746722
title: Materials Data on Li5V3Bi2(PO4)6 by Materials Project

description: Li5V3Bi2(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.82 Å) and one longer (2.20 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Bi3+ and three O2- atoms. The Li–Bi bond length is 2.44 Å. There are a spread of Li–O bond distances ranging from 1.57–2.17 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Bi3+ and three O2- atoms. The Li–Bi bond length is 2.17 Å. There are a spread of Li–O bond distances ranging from 1.69–2.48 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.46–2.41 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two P5+ and four O2- atoms. There is one shorter (1.88 Å) and one longer (1.92 Å) Li–P bond length. There are a spread of Li–O bond distances ranging from 1.83–2.06 Å. There are three inequivalent V+2.33+ sites. In the first V+2.33+ site, V+2.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.75–1.97 Å. In the second V+2.33+ site, V+2.33+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 2.08–2.62 Å. In the third V+2.33+ site, V+2.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.75–2.30 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 1.91–2.81 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.43–2.90 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.43 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.34–1.73 Å. In the third P5+ site, P5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.58–2.27 Å. In the fourth P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to one Li1+ and three O2- atoms. There are a spread of P–O bond distances ranging from 1.49–2.32 Å. In the fifth P5+ site, P5+ is bonded in a 4-coordinate geometry to one Li1+ and three O2- atoms. There are a spread of P–O bond distances ranging from 1.35–1.70 Å. In the sixth P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.03–1.86 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+2.33+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V+2.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Li1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V+2.33+, one P5+, and one O2- atom. The O–O bond length is 1.58 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V+2.33+, one Bi3+, one P5+, and one O2- atom. The O–O bond length is 1.66 Å. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one V+2.33+, one Bi3+, one P5+, and two O2- atoms. The O–O bond length is 1.41 Å. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one V+2.33+, one Bi3+, one P5+, and two O2- atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+2.33+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, one V+2.33+, one Bi3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one V+2.33+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a water-like geometry to two Li1+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two V+2.33+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+2.33+, one Bi3+, and one P5+ atom.