Materials Data on LiPN2 by Materials Project

Abstract

LiPN2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with four equivalent LiN4 tetrahedra and corners with eight equivalent PN4 tetrahedra. All Li–N bond lengths are 2.11 Å. P5+ is bonded to four equivalent N3- atoms to form PN4 tetrahedra that share corners with four equivalent PN4 tetrahedra and corners with eight equivalent LiN4 tetrahedra. All P–N bond lengths are 1.65 Å. N3- is bonded to two equivalent Li1+ and two equivalent P5+ atoms to form distorted corner-sharing NLi2P2 trigonal pyramids.