DOI: 10.17188/1308851
title: Materials Data on Li3Mn5Cr2O12 by Materials Project

description: Li3Cr2Mn5O12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CrO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are two shorter (1.98 Å) and four longer (2.24 Å) Li–O bond lengths. There are two inequivalent Cr+5.50+ sites. In the first Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with five LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are four shorter (2.02 Å) and two longer (2.05 Å) Cr–O bond lengths. In the second Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There is four shorter (1.97 Å) and two longer (1.99 Å) Mn–O bond length. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with three MnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Mn–O bond distances ranging from 2.06–2.30 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Cr+5.50+, and three Mn2+ atoms to form OLiMn3Cr square pyramids that share corners with nine OLiMn3Cr square pyramids and edges with eight OLi2Mn2Cr square pyramids. In the second O2- site, O2- is bonded to one Li1+, one Cr+5.50+, and three Mn2+ atoms to form a mixture of edge and corner-sharing OLiMn3Cr square pyramids. In the third O2- site, O2- is bonded to two Li1+, one Cr+5.50+, and two Mn2+ atoms to form OLi2Mn2Cr square pyramids that share corners with nine OLiMn3Cr square pyramids and edges with eight OLi2Mn2Cr square pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Cr+5.50+, and two Mn2+ atoms to form OLi2Mn2Cr square pyramids that share corners with nine OLiMn3Cr square pyramids and edges with eight OLi2Mn2Cr square pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Cr+5.50+, and three Mn2+ atoms to form OLiMn3Cr square pyramids that share corners with nine OLiMn3Cr square pyramids and edges with eight OLi2Mn2Cr square pyramids. In the sixth O2- site, O2- is bonded to two Li1+, one Cr+5.50+, and two Mn2+ atoms to form OLi2Mn2Cr square pyramids that share corners with nine OLiMn3Cr square pyramids and edges with eight OLi2Mn2Cr square pyramids.