Materials Data on LiMn2O4 by Materials Project

Abstract

LiMn2O4 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 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.69–2.00 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Mn+3.50+ and three O2- atoms. The Li–Mn bond length is 2.28 Å. There are a spread of Li–O bond distances ranging from 1.63–2.14 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Mn+3.50+ and three O2- atoms. The Li–Mn bond length is 2.29 Å. There are a spread of Li–O bond distances ranging from 1.62–1.99 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 1.76–2.00 Å. In the fifth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Mn+3.50+ and three O2- atoms. The Li–Mn bond length is 2.27 Å. There are a spread of Li–O bond distances ranging from 1.63–2.18 Å. In the sixth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Mn+3.50+ and three O2- atoms. The Li–Mn bond length is 2.30 Å. There are a spread of Li–O bond distances ranging from 1.69–2.00 Å. There are twelve inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.26 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded in a distorted hexagonal bipyramidal geometry to two Li1+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.45 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.39 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded in a distorted hexagonal bipyramidal geometry to two Li1+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.47 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.97 Å) Mn–O bond length. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded in a distorted linear geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.78–2.20 Å. In the seventh Mn+3.50+ site, Mn+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.41 Å. In the eighth Mn+3.50+ site, Mn+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.39 Å. In the ninth Mn+3.50+ site, Mn+3.50+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.07 Å) and one longer (2.11 Å) Mn–O bond lengths. In the tenth Mn+3.50+ site, Mn+3.50+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.89–2.27 Å. In the eleventh Mn+3.50+ site, Mn+3.50+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.75 Å) and one longer (1.78 Å) Mn–O bond length. In the twelfth Mn+3.50+ site, Mn+3.50+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Mn–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn+3.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mn+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mn+3.50+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn+3.50+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn+3.50+ atom.