Materials Data on Li2MnCo3O8 by Materials Project

Abstract

Li2MnCo3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is two shorter (1.94 Å) and two longer (1.96 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.93–1.98 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Li–O bond distances ranging from 1.91–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Li–O bond distances ranging from 1.93–1.98 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.93–1.97 Å. There are four inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the second Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the third Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fourth Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. There are twelve inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.95 Å. In the third Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–1.95 Å. In the fourth Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.97 Å. In the fifth Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.95 Å. In the sixth Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the seventh Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.93 Å. In the eighth Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–1.94 Å. In the ninth Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.94 Å. In the tenth Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.93 Å. In the eleventh Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the twelfth Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Mn7+, and two Co+2.33+ atoms to form distorted OLiMnCo2 trigonal pyramids that share corners with four OLiCo3 tetrahedra, corners with eight OLiMnCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiMnCo2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Mn7+, and two Co+2.33+ atoms to form distorted OLiMnCo2 trigonal pyramids that share corners with four OLiCo3 tetrahedra, corners with eight OLiMnCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiMnCo2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Co+2.33+ atoms to form distorted OLiCo3 tetrahedra that share corners with five OLiCo3 tetrahedra, corners with seven OLiMnCo2 trigonal pyramids, and edges with three OLiMnCo2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Mn7+, and two Co+2.33+ atoms to form distorted OLiMnCo2 trigonal pyramids that share corners with five OLiMnCo2 tetrahedra, corners with seven OLiMnCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiMnCo2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Mn7+, and two Co+2.33+ atoms to form distorted OLiMnCo2 trigonal pyramids that share corners with four OLiCo3 tetrahedra, corners with eight OLiMnCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiMnCo2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+2.33+ atoms to form distorted OLiCo3 tetrahedra that share corners with four OLiCo3 tetrahedra, corners with eight OLiMnCo2 trigonal pyramids, and edges with three OLiMnCo2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, one Mn7+, and two Co+2.33+ atoms to form distorted OLiMnCo2 trigonal pyramids that share corners with four OLiCo3 tetrahedra, corners with eight OLiMnCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiMnCo2 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, one Mn7+, and two Co+2.33+ atoms to form distorted OLiMnCo2 trigonal pyramids that share corners with four OLiMnCo2 tetrahedra, corners with eight OLiMnCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiMnCo2 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, one Mn7+, and two Co+2.33+ atoms to form distorted OLiMnCo2 trigonal pyramids that share corners with five OLiCo3 tetrahedra, corners with seven OLiMnCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiMnCo2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, one Mn7+, and two Co+2.33+ atoms to form distorted OLiMnCo2 trigonal pyramids that share corners with six OLiCo3 tetrahedra, corners with six OLiMnCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiMnCo2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three Co+2.33+ atoms to form distorted OLiCo3 tetrahedra that share corners with five OLiCo3 tetrahedra, corners with seven OLiMnCo2 trigonal pyramids, and edges with three OLiMnCo2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, one Mn7+, and two Co+2.33+ atoms to form distorted OLiMnCo2 trigonal pyramids that share corners with five OLiCo3 tetrahedra, corners with seven OLiMnCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiMnCo2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, one Mn7+, and two Co+2.33+ atoms to form distorted OLiMnCo2 trigonal pyramids that share corners with four OLiCo3 tetrahedra, corners with eight OLiMnCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiMnCo2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Co+2.33+ atoms to form distorted OLiCo3 tetrahedra that share corners with four OLiCo3 tetrahedra, corners with eight OLiMnCo2 trigonal pyramids, and edges with three OLiMnCo2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, one Mn7+, and two Co+2.33+ atoms to form distorted OLiMnCo2 tetrahedra that share corners with three OLiCo3 tetrahedra, corners with nine OLiMnCo2 trigonal pyramids, edges with two OLiCo3 tetrahedra, and an edgeedge with one OLiMnCo2 trigonal pyramid. In the sixteenth O2- site, O2- is bonded to one Li1+, one Mn7+, and two Co+2.33+ atoms to form distorted OLiMnCo2 trigonal pyramids that share corners with four OLiCo3 tetrahedra, corners with eight OLiMnCo2 trigonal pyramids, and edges with three OLiCo3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+, one Mn7+, and two Co+2.33+ atoms to form distorted OLiMnCo2 trigonal pyramids that share corners with six OLiMnCo2 tetrahedra, corners with six OLiMnCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiMnCo2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Li1+, one Mn7+, and two Co+2.33+ atoms to form distorted OLiMnCo2 trigonal pyramids that share corners with five OLiCo3 tetrahedra, corners with seven