Materials Data on LiCaMgSiN3 by Materials Project

Abstract

LiCaMgSiN3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of Li–N bond distances ranging from 2.03–2.78 Å. Ca2+ is bonded to six N3- atoms to form distorted CaN6 pentagonal pyramids that share corners with four equivalent MgN4 tetrahedra, corners with four equivalent SiN4 tetrahedra, edges with three equivalent CaN6 pentagonal pyramids, edges with two equivalent MgN4 tetrahedra, and edges with two equivalent SiN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.50–2.79 Å. Mg2+ is bonded to four equivalent N3- atoms to form MgN4 tetrahedra that share corners with four equivalent CaN6 pentagonal pyramids, corners with four equivalent SiN4 tetrahedra, edges with two equivalent CaN6 pentagonal pyramids, and edges with two equivalent MgN4 tetrahedra. There are two shorter (2.08 Å) and two longer (2.10 Å) Mg–N bond lengths. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent CaN6 pentagonal pyramids, corners with four equivalent MgN4 tetrahedra, edges with two equivalent CaN6 pentagonal pyramids, and an edgeedge with one SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.82 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+, two equivalent Ca2+, and two equivalent Si4+ atoms to form distorted edge-sharing NLiCa2Si2 trigonal bipyramids. In the second N3- site, N3- is bonded in a 7-coordinate geometry to two equivalent Li1+, two equivalent Ca2+, two equivalent Mg2+, and one Si4+ atom.