Materials Data on Sr2LiReN4 by Materials Project

Abstract

LiSr2ReN4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent ReN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.01–2.33 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.63–3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.69–3.05 Å. Re7+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with four equivalent LiN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.83–1.86 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+, four Sr2+, and one Re7+ atom to form a mixture of distorted edge, face, and corner-sharing NSr4LiRe octahedra. The corner-sharing octahedra tilt angles range from 62–73°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Re7+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, four Sr2+, and one Re7+ atom.