DOI: 10.17188/1722235
title: Materials Data on Li6MnV3(PO4)6 by Materials Project

description: Li6V3Mn(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 9-coordinate geometry to one V+3.33+ and eight O2- atoms. The Li–V bond length is 2.28 Å. There are a spread of Li–O bond distances ranging from 2.20–2.76 Å. In the second 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 1.91–2.06 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 1.87–2.02 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one V+3.33+ and seven O2- atoms. The Li–V bond length is 2.31 Å. There are a spread of Li–O bond distances ranging from 2.11–2.75 Å. In the fifth 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 2.05–2.74 Å. In the sixth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.75 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.96 Å) and one longer (2.61 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.93 Å) and one longer (2.63 Å) Li–O bond lengths. In the ninth Li1+ site, Li1+ is bonded in a 9-coordinate geometry to one V+3.33+ and eight O2- atoms. The Li–V bond length is 2.32 Å. There are a spread of Li–O bond distances ranging from 2.20–2.73 Å. In the tenth Li1+ site, Li1+ is bonded in a 9-coordinate geometry to one Mn2+ and eight O2- atoms. The Li–Mn bond length is 2.29 Å. There are a spread of Li–O bond distances ranging from 2.16–2.77 Å. In the eleventh Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.75–2.46 Å. In the twelfth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.76–2.48 Å. There are six inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded in a 7-coordinate geometry to one Li1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 1.81–2.46 Å. In the second V+3.33+ site, V+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.55–2.09 Å. In the third V+3.33+ site, V+3.33+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.55–2.59 Å. In the fourth V+3.33+ site, V+3.33+ is bonded in a 7-coordinate geometry to one Li1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 1.84–2.42 Å. In the fifth V+3.33+ site, V+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.55–2.08 Å. In the sixth V+3.33+ site, V+3.33+ is bonded in a 3-coordinate geometry to one Li1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 1.84–2.45 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.59–2.60 Å. In the second Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to one Li1+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.75–2.53 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.33–2.00 Å. In the second 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 1.31–2.00 Å. In the third P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.39–2.09 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 1.49–1.75 Å. In the fifth 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 1.46–1.75 Å. In the sixth P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.45–2.07 Å. In the seventh P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.40–2.09 Å. In the eighth 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 1.48–1.75 Å. In the ninth 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 1.46–1.77 Å. In the tenth P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.45–2.08 Å. In the eleventh 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 1.34–2.00 Å. In the twelfth 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 1.34–1.99 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+, one V+3.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one V+3.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one V+3.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+, one V+3.33+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.33+ and one P5+ atom. 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 2-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.33+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.33+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one V+3.33+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V+3.33+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one V+3.33+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+, one Mn2+, and one P5+ atom.