Materials Data on Ba7Na5Li3N3 by Materials Project

Abstract

Na5Li3Ba7N3 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to two equivalent Na, two equivalent Li, and eight Ba atoms. Both Na–Na bond lengths are 3.73 Å. Both Na–Li bond lengths are 3.49 Å. There are a spread of Na–Ba bond distances ranging from 4.01–4.48 Å. In the second Na site, Na is bonded in a distorted q6 geometry to six Na and six Ba atoms. All Na–Na bond lengths are 3.96 Å. There are three shorter (4.31 Å) and three longer (4.32 Å) Na–Ba bond lengths. There are three inequivalent Li sites. In the first Li site, Li is bonded in a trigonal planar geometry to three equivalent Na atoms. In the second Li site, Li is bonded in an octahedral geometry to six equivalent N atoms. All Li–N bond lengths are 2.62 Å. In the third Li site, Li is bonded in an octahedral geometry to six equivalent Ba atoms. All Li–Ba bond lengths are 3.69 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Na and three equivalent N atoms. All Ba–N bond lengths are 2.73 Å. In the second Ba site, Ba is bonded in a single-bond geometry to six Na, one Li, and one N atom. The Ba–N bond length is 2.51 Å. In the third Ba site, Ba is bonded in a distorted T-shaped geometry to six Na and three equivalent N atoms. All Ba–N bond lengths are 2.71 Å. N is bonded in a 6-coordinate geometry to one Li and five Ba atoms.