DOI: 10.17188/1305258
title: Materials Data on Li5Mn3Cu2(PO4)6 by Materials Project

description: Li5Mn3Cu2(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 one Cu1+ and four O2- atoms. The Li–Cu bond length is 2.33 Å. There are a spread of Li–O bond distances ranging from 1.64–2.27 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Cu1+ and three O2- atoms. The Li–Cu bond length is 2.31 Å. There are a spread of Li–O bond distances ranging from 1.92–2.67 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.57 Å) and one longer (2.19 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one P5+ and three O2- atoms. The Li–P bond length is 1.96 Å. There are a spread of Li–O bond distances ranging from 1.43–2.23 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.38 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.61–1.87 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.46 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.03–2.49 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ 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 2.28–2.69 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.69–1.94 Å. There are six inequivalent P5+ sites. In the first 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 1.73–2.07 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 1.23–1.99 Å. In the third 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 1.43–1.73 Å. In the fourth P5+ site, P5+ is bonded in a 5-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.56–2.15 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 1.42–1.66 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 1.10–2.15 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.67+ 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 single-bond geometry to one Li1+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn+3.67+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu1+, one P5+, and one O2- atom. The O–O bond length is 1.54 Å. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn+3.67+, one Cu1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Li1+ 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 Mn+3.67+, one Cu1+, one P5+, and two O2- atoms. The O–O bond length is 1.45 Å. In the eleventh 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 1.54 Å. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn+3.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+3.67+, one P5+, and one O2- atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn+3.67+, one Cu1+, one P5+, and two O2- atoms. The O–O bond length is 1.62 Å. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu1+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu1+, one P5+, and one O2- atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.67+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+3.67+, one Cu1+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted L-shaped geometry to two Li1+ and one Cu1+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.67+ and one P5+ atom.