DOI: 10.17188/1305757
title: Materials Data on LiMn2(BO3)2 by Materials Project

description: LiMn2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 1.92–2.33 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 1.55–1.98 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 1.92–2.28 Å. In the fourth 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 1.53–1.98 Å. In the fifth 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 1.93–2.13 Å. In the sixth 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 1.70–2.17 Å. There are twelve inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.60–2.36 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded in a 1-coordinate geometry to one O2- atom. The Mn–O bond length is 1.97 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.59 Å) and one longer (2.00 Å) Mn–O bond length. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (2.07 Å) Mn–O bond length. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.63 Å) and one longer (1.83 Å) Mn–O bond length. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.17–2.62 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.39 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.63–2.36 Å. In the ninth Mn+2.50+ site, Mn+2.50+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (1.95 Å) and one longer (2.25 Å) Mn–O bond lengths. In the tenth Mn+2.50+ site, Mn+2.50+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.70–2.48 Å. In the eleventh Mn+2.50+ site, Mn+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.01–2.72 Å. In the twelfth Mn+2.50+ site, Mn+2.50+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.61 Å) and one longer (2.29 Å) Mn–O bond length. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.22–1.48 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.71 Å. In the third B3+ site, B3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.14–1.79 Å. In the fourth B3+ site, B3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.21–1.60 Å. In the fifth B3+ site, B3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.13–1.65 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.29–1.70 Å. In the seventh B3+ site, B3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.29–1.79 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.14–1.43 Å. In the ninth B3+ site, B3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.21–1.54 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.43–1.66 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.44–1.78 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.16–1.44 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.50+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one B3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Mn+2.50+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.50+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.50+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mn+2.50+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.50+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.50+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.50+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Mn+2.50+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn+2.50+ and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.50+ and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn+2.50+ and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn+2.50+ and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one B3+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to one Mn+2.50+ and one B3+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mn+2.50+ and one B3+ atom. In the thirty-sixth O2- site, O2- is bonded in a single-bond geometry to one Mn+2.50+ and one B3+ atom.