Materials Data on Li4MnV3(P2O7)4 by Materials Project

Abstract

Li4V3Mn(P2O7)4 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 1.71–1.91 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 1.99 Å. There are a spread of Li–O bond distances ranging from 1.52–2.77 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 1.78–1.90 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 1.96 Å. There are a spread of Li–O bond distances ranging from 1.56–2.77 Å. There are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.51–2.22 Å. In the second V+3.33+ site, V+3.33+ 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 1.69–1.88 Å. In the third V+3.33+ site, V+3.33+ 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 1.67–1.92 Å. Mn2+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.51–2.20 Å. There are eight inequivalent P5+ sites. In the first 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 1.66–1.71 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 1.66–2.50 Å. In the third P5+ site, P5+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.46 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 (1.19 Å) and one longer (1.47 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 1.35–2.09 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 1.35–2.12 Å. In the seventh P5+ site, P5+ is bonded in a 2-coordinate geometry to one Li1+ and three O2- atoms. There are a spread of P–O bond distances ranging from 1.39–1.74 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 1.39–1.71 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 Mn2+, and two O2- atoms. There is one shorter (1.77 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 Mn2+ and one P5+ atom. 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 1.88 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 2.21 Å. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Mn2+, one P5+, and one O2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, 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 V+3.33+, one P5+, and one O2- atom. The O–O bond length is 1.62 Å. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.33+, one P5+, and one O2- atom. The O–O bond length is 1.63 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 1.94 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 V+3.33+, 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 V+3.33+, one P5+, and one O2- atom. The O–O bond length is 1.89 Å. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, 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 1.92 Å. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate 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 V+3.33+, one P5+, and one O2- atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V+3.33+, 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.