DOI: 10.17188/1733531
title: Materials Data on Li2Mn3CoO8 by Materials Project

description: Li2Mn3CoO8 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are two shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are three shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are one shorter (2.00 Å) and three longer (2.01 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are three shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. There are seven inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are three shorter (2.11 Å) and three longer (2.12 Å) Co–O bond lengths. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (2.10 Å) and four longer (2.12 Å) Co–O bond lengths. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (2.11 Å) and four longer (2.12 Å) Co–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Co3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Co trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Co3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Co trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Co3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Co trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Co3+ atom to form distorted OLiMn2Co trigonal pyramids that share corners with eleven OLiMn2Co trigonal pyramids and edges with three OLiMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Co3+ atom to form distorted OLiMn2Co trigonal pyramids that share corners with twelve OLiMn2Co trigonal pyramids and edges with three OLiMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Co3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Co trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Co3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Co trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Co3+ atom to form distorted OLiMn2Co trigonal pyramids that share corners with twelve OLiMn2Co trigonal pyramids and edges with three OLiMn3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Co3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Co3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Co trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Co3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Co trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Co3+ atom to form distorted OLiMn2Co trigonal pyramids that share corners with ten OLiMn2Co trigonal pyramids and edges with three OLiMn3 trigonal pyramids.