Materials Data on Ba14Na14LiN6 by Materials Project

Abstract

Na14LiBa14N6 crystallizes in the cubic Fm-3m 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 six Na and six Ba atoms. There are three shorter (3.65 Å) and three longer (4.00 Å) Na–Na bond lengths. All Na–Ba bond lengths are 4.39 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to four equivalent Na and four equivalent Ba atoms. All Na–Ba bond lengths are 4.15 Å. Li is bonded in an octahedral geometry to six equivalent N atoms. All Li–N bond lengths are 2.62 Å. There are two inequivalent Ba sites. In the first 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 2.73 Å. In the second Ba site, Ba is bonded in a single-bond geometry to four equivalent Na and one N atom. The Ba–N bond length is 2.51 Å. N is bonded in a 6-coordinate geometry to one Li and five Ba atoms.