DOI: 10.17188/1284295
title: Materials Data on Li5TiN3 by Materials Project

description: Li5TiN3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.08–2.21 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one TiN4 tetrahedra, corners with fourteen LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.97–2.25 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with four TiN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.24 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.06–2.38 Å. In the sixth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, edges with two LiN4 tetrahedra, and edges with two TiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.29 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.06–2.34 Å. In the eighth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.08–2.18 Å. In the ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one LiN4 tetrahedra, and edges with two TiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.28 Å. In the tenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with four TiN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.28 Å. In the eleventh Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with thirteen LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.13–2.22 Å. In the twelfth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.31 Å. In the thirteenth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four TiN4 tetrahedra, corners with eight LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.07–2.23 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.10–2.40 Å. In the fifteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with four TiN4 tetrahedra, corners with seven LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, edges with two TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.10–2.20 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.50 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.08–2.43 Å. In the eighteenth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with thirteen LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.13–2.20 Å. In the nineteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.24 Å. In the twentieth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.01–2.27 Å. In the twenty-first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.12–2.19 Å. In the twenty-second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with thirteen LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.02–2.26 Å. In the twenty-third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with four TiN4 tetrahedra, corners with nine LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, edges with three LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.02–2.32 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with ten LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one TiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.12–2.31 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one TiN4 tetrahedra, corners with fourteen LiN4 tetrahedra, edges with two LiN4 tetrahedra, and edges with two TiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.25 Å. In the twenty-sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.46 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, edges with four LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.09–2.16 Å. In the twenty-eighth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one TiN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.10–2.31 Å. In the twenty-ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.31 Å. In the thirtieth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with thirteen LiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.26 Å. In the thirty-first Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with nine LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.25 Å. In the thirty-second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.28 Å. In the thirty-third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.25 Å. In the thirty-fourth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with nine LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one TiN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.12–2.17 Å. In the thirty-fifth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.13–2.19 Å. In the thirty-sixth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with two TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.33 Å. In the thirty-seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.97–2.36 Å. In the thirty-eighth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.27 Å. In the thirty-ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, edges with two TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.29 Å. In the fortieth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.98–2.35 Å. In the forty-first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners wi