Materials Data on Li2MnV(PO4)3 by Materials Project

Abstract

Li2VMn(PO4)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Li2VMn(PO4)3 sheet oriented in the (-1, 0, 1) direction. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.59–2.47 Å. In the second 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 1.42–2.13 Å. In the third 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 1.85–2.49 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 1.56–2.44 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.16–2.54 Å. In the second V5+ site, V5+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.15 Å) V–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) Mn–O bond length. In the second Mn2+ site, Mn2+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.72 Å) Mn–O bond length. There are six inequivalent P5+ sites. In the first 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 1.40–1.70 Å. In the second P5+ site, P5+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.24–2.35 Å. In the third P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.20–2.36 Å. In the fourth P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.30–2.32 Å. In the fifth P5+ site, P5+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.35–2.40 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 1.45–1.75 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one O2- atom. The O–O bond length is 1.78 Å. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one O2- atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one V5+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+ atom. In the twenty-first O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom.