DOI: 10.17188/1308849
title: Materials Data on Li47(NiO4)8 by Materials Project

description: Li47(NiO4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are forty-seven inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with ten LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the sixth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.11 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four NiO4 tetrahedra, corners with nine LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with five LiO4 tetrahedra. There are one shorter (2.02 Å) and three longer (2.03 Å) Li–O bond lengths. In the eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four NiO4 tetrahedra, corners with eight LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.13 Å. In the ninth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the tenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the eleventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with ten LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.06 Å. In the twelfth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the thirteenth 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 1.99–2.12 Å. In the fourteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the fifteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the sixteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the seventeenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four NiO4 tetrahedra, corners with ten LiO4 tetrahedra, and edges with five LiO4 tetrahedra. There are three shorter (2.01 Å) and one longer (2.03 Å) Li–O bond lengths. In the eighteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four NiO4 tetrahedra, corners with ten LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. In the nineteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the twentieth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the twenty-first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with nine LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the twenty-second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the twenty-third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the twenty-fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the twenty-fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with ten LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one NiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.14 Å. In the twenty-sixth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with eleven LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.10 Å. In the twenty-seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with nine LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the twenty-eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with nine LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one NiO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the twenty-ninth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the thirtieth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the thirty-first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four NiO4 tetrahedra, corners with nine LiO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the thirty-second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four NiO4 tetrahedra, corners with nine LiO4 tetrahedra, edges with four LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the thirty-third Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the thirty-fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with ten LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one NiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.14 Å. In the thirty-fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with eleven LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the thirty-sixth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.07 Å. In the thirty-seventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the thirty-eighth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with twelve LiO4 tetrahedra