Materials Data on Sr2Li3TaN4 by Materials Project

Abstract

Li3Sr2TaN4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with six SrN6 octahedra, corners with two equivalent LiN4 tetrahedra, corners with two equivalent TaN4 tetrahedra, edges with three SrN6 octahedra, an edgeedge with one LiN4 tetrahedra, and an edgeedge with one TaN4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–58°. There are a spread of Li–N bond distances ranging from 2.10–2.36 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.07–2.49 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 octahedra that share corners with four equivalent SrN6 octahedra, corners with four equivalent LiN4 tetrahedra, corners with four equivalent TaN4 tetrahedra, edges with four equivalent SrN6 octahedra, an edgeedge with one TaN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Sr–N bond distances ranging from 2.69–2.95 Å. In the second Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 octahedra that share corners with two equivalent TaN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, edges with six SrN6 octahedra, edges with two equivalent LiN4 tetrahedra, and edges with two equivalent TaN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.62–2.79 Å. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with six SrN6 octahedra, corners with four equivalent LiN4 tetrahedra, edges with three SrN6 octahedra, and edges with two equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–82°. There is three shorter (1.97 Å) and one longer (2.00 Å) Ta–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to three Li1+, three Sr2+, and one Ta5+ atom. In the second N3- site, N3- is bonded in a 7-coordinate geometry to three Li1+, three Sr2+, and one Ta5+ atom. In the third N3- site, N3- is bonded in a 7-coordinate geometry to three Li1+, three Sr2+, and one Ta5+ atom.