DOI: 10.17188/1743669
title: Materials Data on Li13Mn6(PO4)8 by Materials Project

description: Li13Mn6(PO4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.19 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Li1+, one P+4.88+, and two O2- atoms. The Li–Li bond length is 1.97 Å. The Li–P bond length is 2.13 Å. There is one shorter (1.74 Å) and one longer (2.08 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Li1+ and six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.82 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Mn2+ and six O2- atoms. The Li–Mn bond length is 2.13 Å. There are a spread of Li–O bond distances ranging from 2.04–2.71 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.76–1.83 Å. In the sixth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one P+4.88+ and three O2- atoms. The Li–P bond length is 2.14 Å. There are a spread of Li–O bond distances ranging from 1.72–2.19 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.13 Å. In the eighth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one P+4.88+ and three O2- atoms. The Li–P bond length is 2.09 Å. There are a spread of Li–O bond distances ranging from 1.99–2.38 Å. In the ninth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one P+4.88+ and three O2- atoms. The Li–P bond length is 2.13 Å. There are a spread of Li–O bond distances ranging from 1.65–2.22 Å. In the tenth 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 1.48–1.90 Å. In the eleventh Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.47 Å. In the twelfth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Mn2+ and seven O2- atoms. The Li–Mn bond length is 2.27 Å. There are a spread of Li–O bond distances ranging from 2.07–2.81 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted linear geometry to one P+4.88+ and three O2- atoms. The Li–P bond length is 2.13 Å. There are a spread of Li–O bond distances ranging from 1.62–2.43 Å. There are six inequivalent Mn2+ sites. In the first 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 1.82–2.18 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to one Li1+, one P+4.88+, and four O2- atoms. The Mn–P bond length is 2.13 Å. There are a spread of Mn–O bond distances ranging from 1.97–2.48 Å. In the third Mn2+ site, Mn2+ is bonded in a distorted single-bond geometry to one Li1+ and three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.63–2.28 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.62–2.07 Å. In the fifth Mn2+ site, Mn2+ is bonded in a 1-coordinate geometry to one P+4.88+ and five O2- atoms. The Mn–P bond length is 1.97 Å. There are a spread of Mn–O bond distances ranging from 1.66–2.57 Å. In the sixth 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 1.75–2.15 Å. There are eight inequivalent P+4.88+ sites. In the first P+4.88+ site, P+4.88+ is bonded in a 4-coordinate geometry to three Li1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.95 Å. In the second P+4.88+ site, P+4.88+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.43–2.34 Å. In the third P+4.88+ site, P+4.88+ is bonded in a 6-coordinate geometry to two Li1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.57–1.99 Å. In the fourth P+4.88+ site, P+4.88+ is bonded in a 3-coordinate geometry to one Mn2+ and three O2- atoms. There are a spread of P–O bond distances ranging from 1.41–1.65 Å. In the fifth P+4.88+ site, P+4.88+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.43–1.64 Å. In the sixth P+4.88+ site, P+4.88+ is bonded in a 4-coordinate geometry to one Mn2+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.96 Å. In the seventh P+4.88+ site, P+4.88+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.41–1.68 Å. In the eighth P+4.88+ site, P+4.88+ is bonded in a 7-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.97 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P+4.88+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P+4.88+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P+4.88+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Mn2+, and one P+4.88+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Mn2+, and one P+4.88+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+ and one P+4.88+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P+4.88+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P+4.88+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one P+4.88+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P+4.88+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P+4.88+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one P+4.88+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and one Mn2+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P+4.88+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and one P+4.88+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P+4.88+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P+4.88+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P+4.88+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and one P+4.88+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P+4.88+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P+4.88+ atom. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one P+4.88+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Mn2+, one P+4.88+, and one O2- atom. The O–O bond length is 1.66 Å. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+, one Mn2+, and one P+4.88+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+ and one P+4.88+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mn2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P+4.88+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P+4.88+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one P+4.88+, and one O2- atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P+4.88+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P+4.88+ atom.