Materials Data on Li4Mn3CoCu2(PO4)6 by Materials Project

Abstract

Li4Mn3CoCu2(PO4)6 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 1-coordinate geometry to one Mn2+, one Cu2+, and four O2- atoms. The Li–Mn bond length is 2.45 Å. The Li–Cu bond length is 2.33 Å. There are a spread of Li–O bond distances ranging from 1.64–2.20 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Mn2+, one Cu2+, and four O2- atoms. The Li–Mn bond length is 2.44 Å. The Li–Cu bond length is 2.32 Å. There are a spread of Li–O bond distances ranging from 1.91–2.44 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.40 Å) and one longer (2.15 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.28–2.30 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted hexagonal bipyramidal geometry to one Li1+ and seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.15–2.77 Å. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.69–1.96 Å. In the third Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to one Li1+ and seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.91 Å. Co4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.73–2.33 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.39–2.71 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.68–1.99 Å. 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 1.23–1.97 Å. In the second 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 1.39–1.75 Å. In the third P5+ site, P5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.68–2.16 Å. In the fourth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.68–2.24 Å. In the fifth 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 1.37–1.74 Å. In the sixth 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 1.21–2.05 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+, one Cu2+, one P5+, and one O2- atom. The O–O bond length is 1.55 Å. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+, one Cu2+, one P5+, and one O2- atom. The O–O bond length is 1.58 Å. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Cu2+, one P5+, and two O2- atoms. The O–O bond length is 1.43 Å. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Co4+, one P5+, and two O2- atoms. There is one shorter (1.45 Å) and one longer (1.68 Å) O–O bond length. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one Co4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Co4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one P5+, and two O2- atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one Cu2+, one P5+, and two O2- atoms. The O–O bond length is 1.56 Å. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+ and one Mn2+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Co4+, one Cu2+, one P5+, and one O2- atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+, one Cu2+, one P5+, and one O2- atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one Cu2+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 7-coordinate geometry to one Li1+, one Mn2+, one Cu2+, and one P5+ atom.