DOI: 10.17188/1754437
title: Materials Data on Li95Mn16O64 by Materials Project

description: Li95Mn16O64 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are thirty-five inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four MnO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.96 Å) and two longer (1.98 Å) Li–O bond length. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four MnO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.98 Å) Li–O bond length. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four MnO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.99 Å) Li–O bond length. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.21 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.18 Å) Li–O bond lengths. In the sixth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the seventh Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.32 Å. In the eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four MnO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the ninth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four MnO4 tetrahedra, and edges with five LiO4 tetrahedra. There are two shorter (1.91 Å) and two longer (2.09 Å) Li–O bond lengths. In the tenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four MnO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.99 Å) Li–O bond length. In the eleventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four MnO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.93 Å) and two longer (1.99 Å) Li–O bond length. In the twelfth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four MnO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.99 Å) Li–O bond length. In the thirteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.20 Å. In the fourteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the fifteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the sixteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In the seventeenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four MnO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the eighteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four MnO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (2.00 Å) Li–O bond length. In the nineteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four MnO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.99 Å) Li–O bond length. In the twentieth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four MnO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.98 Å) Li–O bond length. In the twenty-first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four MnO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.99 Å) Li–O bond length. In the twenty-second Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.17 Å. In the twenty-third Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the twenty-fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.20 Å. In the twenty-fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the twenty-sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four MnO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the twenty-seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four MnO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.98 Å) Li–O bond length. In the twenty-eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four MnO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.98 Å) Li–O bond length. In the twenty-ninth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four MnO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.99 Å) Li–O bond length. In the thirtieth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four MnO4 tetrahedra, and edges with five LiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (2.00 Å) Li–O bond length. In the thirty-first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. In the thirty-second Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.19 Å. In the thirty-third Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the thirty-fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. In the thirty-fifth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four MnO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.00 Å. There are eight inequivalent Mn sites. In the first Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with fifteen LiO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are one shorter (2.04 Å) and three longer (2.07 Å) Mn–O bond lengths. In the second Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with sixteen LiO4 tetrahedra and edges with four LiO4 tetrahedra. There are one shorter (2.07 Å) and three longer (2.08 Å) Mn–O bond lengths. In the third Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with sixteen LiO4 tetrahedra and edges with four LiO4 tetrahedra. There are one shorter (2.07 Å) and three longer (2.08 Å) Mn–O bond lengths. In the fourth Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with fourteen LiO4 tetrahedra and edges with four LiO4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.08 Å) Mn–O bond lengths. In the fifth Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with sixteen LiO4 tetrahedra and edges with four LiO4 tetrahedra. There are three shorter (2.07 Å) and one longer (2.08 Å) Mn–O bond lengths. In the sixth Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with sixteen LiO4 tetrahedra and edges with four LiO4 tetrahedra. There are one shorter (2.07 Å) and three longer (2.08 Å) Mn–O bond lengths. In the seventh Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with thirteen LiO4 tetrahedra and edges with four LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. In the eighth Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with sixteen LiO4 tetrahedra and edges with fou