Materials Data on Li4TaN3 by Materials Project

Abstract

Li4TaN3 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 2.03–2.34 Å. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent TaN4 tetrahedra, corners with four equivalent LiN4 tetrahedra, an edgeedge with one TaN4 tetrahedra, and edges with four LiN4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.19 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with four equivalent LiN4 tetrahedra, corners with four equivalent TaN4 tetrahedra, and edges with four LiN4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.20 Å) Li–N bond lengths. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with two equivalent TaN4 tetrahedra, corners with six LiN4 tetrahedra, and an edgeedge with one LiN4 tetrahedra. There is two shorter (1.92 Å) and two longer (2.03 Å) Ta–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded to six Li1+ and one Ta5+ atom to form a mixture of distorted corner and edge-sharing NLi6Ta pentagonal bipyramids.