Materials Data on Ba2Li3TaN4 by Materials Project

Abstract

Li3Ba2TaN4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Ba2+ and four N3- atoms. Both Li–Ba bond lengths are 2.98 Å. There are two shorter (2.24 Å) and two longer (2.40 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to two equivalent Ba2+ and three N3- atoms. There are one shorter (2.94 Å) and one longer (3.07 Å) Li–Ba bond lengths. There are a spread of Li–N bond distances ranging from 2.02–2.14 Å. Ba2+ is bonded in a 5-coordinate geometry to three Li1+ and eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.81–3.43 Å. Ta5+ is bonded in a tetrahedral geometry to four N3- atoms. All Ta–N bond lengths are 1.97 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Li1+, four equivalent Ba2+, and one Ta5+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to two Li1+, four equivalent Ba2+, and one Ta5+ atom.