DOI: 10.17188/1307317
title: Materials Data on Li4Mn3Cr3O12 by Materials Project

description: Li4Cr3Mn3O12 crystallizes in the orthorhombic F222 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 distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 1.97–2.52 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are four shorter (1.98 Å) and two longer (2.46 Å) Li–O bond lengths. There are two inequivalent Cr+4.67+ sites. In the first Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CrO6 octahedra, edges with four MnO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are four shorter (2.00 Å) and two longer (2.05 Å) Cr–O bond lengths. In the second Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are two shorter (1.99 Å) and four longer (2.03 Å) Cr–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There is two shorter (1.93 Å) and four longer (2.03 Å) Mn–O bond length. 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 four MnO6 octahedra, edges with four CrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr+4.67+, and one Mn2+ atom to form a mixture of edge and corner-sharing OLi2MnCr2 square pyramids. In the second O2- site, O2- is bonded to two Li1+, two Cr+4.67+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLi2MnCr2 square pyramids. In the third O2- site, O2- is bonded to two Li1+, one Cr+4.67+, and two Mn2+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn2Cr square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one Cr+4.67+, and two equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OLi2Mn2Cr square pyramids.