Materials Data on LiHf2N3 by Materials Project
LiHf2N3 is BCT5-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to five N3- atoms to form distorted LiN5 trigonal bipyramids that share corners with two equivalent LiN5 trigonal bipyramids, corners with six equivalent HfN5 trigonal bipyramids, edges with two equivalent LiN5 trigonal bipyramids, and edges with four equivalent HfN5 trigonal bipyramids. There are a spread of Li–N bond distances ranging from 2.14–2.54 Å. Hf4+ is bonded to five N3- atoms to form HfN5 trigonal bipyramids that share corners with three equivalent LiN5 trigonal bipyramids, corners with five equivalent HfN5 trigonal bipyramids, edges with two equivalent LiN5 trigonal bipyramids, and edges with four equivalent HfN5 trigonal bipyramids. There are a spread of Hf–N bond distances ranging from 2.01–2.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Li1+ and two equivalent Hf4+ atoms to form a mixture of corner and edge-sharing NLi3Hf2 trigonal bipyramids. In the second N3- site, N3- is bonded to one Li1+ and four equivalent Hf4+ atoms to form a mixture of corner and edge-sharing NLiHf4 trigonal bipyramids.