DOI: 10.17188/1263441
title: Materials Data on Li18Fe5N12 by Materials Project

description: Li18Fe5N12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eighteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N+2.67- atoms to form LiN4 tetrahedra that share corners with five FeN4 tetrahedra, corners with nine LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.19 Å. In the second Li1+ site, Li1+ is bonded to four N+2.67- atoms to form distorted LiN4 tetrahedra that share corners with four FeN4 tetrahedra, corners with six LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.19 Å. In the third Li1+ site, Li1+ is bonded to four N+2.67- atoms to form distorted LiN4 tetrahedra that share corners with three FeN4 tetrahedra, corners with nine LiN4 tetrahedra, edges with two FeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.98–2.12 Å. In the fourth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form distorted LiN4 tetrahedra that share corners with five FeN4 tetrahedra, corners with seven LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form LiN4 tetrahedra that share corners with four LiN4 tetrahedra, corners with four FeN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.11 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N+2.67- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.38 Å. In the seventh Li1+ site, Li1+ is bonded to four N+2.67- atoms to form LiN4 tetrahedra that share corners with five FeN4 tetrahedra, corners with nine LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.10–2.23 Å. In the eighth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N+2.67- atoms. There are a spread of Li–N bond distances ranging from 1.97–2.51 Å. In the ninth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form distorted LiN4 tetrahedra that share corners with four FeN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with two LiN4 tetrahedra, and edges with two FeN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.10–2.12 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to four N+2.67- atoms. There are a spread of Li–N bond distances ranging from 1.96–2.48 Å. In the eleventh Li1+ site, Li1+ is bonded to four N+2.67- atoms to form LiN4 tetrahedra that share corners with five FeN4 tetrahedra, corners with nine LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.20 Å. In the twelfth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form distorted LiN4 tetrahedra that share corners with two FeN4 tetrahedra, corners with ten LiN4 tetrahedra, edges with two LiN4 tetrahedra, and edges with two FeN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.08 Å. In the thirteenth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form LiN4 tetrahedra that share corners with six LiN4 tetrahedra, corners with six FeN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.14 Å. In the fourteenth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form LiN4 tetrahedra that share corners with four FeN4 tetrahedra, corners with six LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.17 Å. In the fifteenth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form distorted LiN4 tetrahedra that share corners with three FeN4 tetrahedra, corners with nine LiN4 tetrahedra, edges with two FeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.12 Å. In the sixteenth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form distorted LiN4 tetrahedra that share corners with five FeN4 tetrahedra, corners with seven LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.01–2.24 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N+2.67- atoms. There are a spread of Li–N bond distances ranging from 2.00–2.38 Å. In the eighteenth Li1+ site, Li1+ is bonded to four N+2.67- atoms to form distorted LiN4 tetrahedra that share corners with five FeN4 tetrahedra, corners with nine LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.27 Å. There are five inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to four N+2.67- atoms to form FeN4 tetrahedra that share corners with ten LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Fe–N bond distances ranging from 1.83–1.94 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to four N+2.67- atoms to form FeN4 tetrahedra that share corners with fourteen LiN4 tetrahedra, edges with two FeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Fe–N bond distances ranging from 1.87–1.92 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to four N+2.67- atoms to form FeN4 tetrahedra that share corners with ten LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Fe–N bond distances ranging from 1.82–1.94 Å. In the fourth Fe+2.80+ site, Fe+2.80+ is bonded to four N+2.67- atoms to form distorted FeN4 tetrahedra that share corners with twelve LiN4 tetrahedra, edges with two FeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Fe–N bond distances ranging from 1.89–1.93 Å. In the fifth Fe+2.80+ site, Fe+2.80+ is bonded to four N+2.67- atoms to form FeN4 tetrahedra that share corners with fourteen LiN4 tetrahedra, edges with two FeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Fe–N bond distances ranging from 1.87–1.93 Å. There are twelve inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a body-centered cubic geometry to six Li1+ and two Fe+2.80+ atoms. In the second N+2.67- site, N+2.67- is bonded in a 7-coordinate geometry to six Li1+ and one Fe+2.80+ atom. In the third N+2.67- site, N+2.67- is bonded in a 7-coordinate geometry to six Li1+ and one Fe+2.80+ atom. In the fourth N+2.67- site, N+2.67- is bonded in a distorted body-centered cubic geometry to six Li1+ and two Fe+2.80+ atoms. In the fifth N+2.67- site, N+2.67- is bonded in a distorted body-centered cubic geometry to six Li1+ and two Fe+2.80+ atoms. In the sixth N+2.67- site, N+2.67- is bonded in a 7-coordinate geometry to six Li1+ and one Fe+2.80+ atom. In the seventh N+2.67- site, N+2.67- is bonded in a distorted body-centered cubic geometry to six Li1+ and two Fe+2.80+ atoms. In the eighth N+2.67- site, N+2.67- is bonded in a distorted body-centered cubic geometry to six Li1+ and two Fe+2.80+ atoms. In the ninth N+2.67- site, N+2.67- is bonded in a distorted body-centered cubic geometry to six Li1+ and two Fe+2.80+ atoms. In the tenth N+2.67- site, N+2.67- is bonded in a body-centered cubic geometry to six Li1+ and two Fe+2.80+ atoms. In the eleventh N+2.67- site, N+2.67- is bonded in a distorted body-centered cubic geometry to six Li1+ and two Fe+2.80+ atoms. In the twelfth N+2.67- site, N+2.67- is bonded in a 7-coordinate geometry to six Li1+ and one Fe+2.80+ atom.