DOI: 10.17188/1694775
title: Materials Data on Li2VFe(P2O7)2 by Materials Project

description: Li2VFe(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 1.81–1.88 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one P5+ and four O2- atoms. The Li–P bond length is 1.98 Å. There are a spread of Li–O bond distances ranging from 1.54–2.75 Å. In the third 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 1.79–1.90 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one P5+ and four O2- atoms. The Li–P bond length is 1.98 Å. There are a spread of Li–O bond distances ranging from 1.53–2.73 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.52–2.22 Å. In the second V3+ site, V3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.69–1.90 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.51–2.20 Å. In the second Fe3+ site, Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.67–1.87 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.66–2.49 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.65–2.50 Å. In the third P5+ site, P5+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.47 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.46 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.35–2.14 Å. In the sixth P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.36–2.12 Å. In the seventh 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 1.39–1.69 Å. In the eighth 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 1.40–1.69 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, and two O2- atoms. There is one shorter (1.80 Å) and one longer (2.15 Å) O–O bond length. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Fe3+, one P5+, and one O2- atom. The O–O bond length is 1.90 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one O2- atom. The O–O bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one P5+, and one O2- atom. The O–O bond length is 2.13 Å. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Fe3+, one P5+, and one O2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one P5+, and two O2- atoms. The O–O bond length is 1.86 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+, one P5+, and one O2- atom. The O–O bond length is 1.61 Å. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one P5+, and one O2- atom. The O–O bond length is 1.61 Å. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two P5+, and one O2- atom. The O–O bond length is 1.92 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V3+, and two O2- atoms. The O–O bond length is 1.81 Å. In the seventeenth O2- site, O2- is bonded in a distorted L-shaped geometry to one V3+, one P5+, and one O2- atom. The O–O bond length is 1.91 Å. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one O2- atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two O2- atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two O2- atoms. The O–O bond length is 1.93 Å. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+, one P5+, and one O2- atom. In the twenty-sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one V3+, one P5+, and one O2- atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V3+, one P5+, and two O2- atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two P5+, and one O2- atom.