Materials Data on BaN2 by Materials Project

Abstract

BaN2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N1- atoms. There are a spread of Ba–N bond distances ranging from 2.73–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N1- atoms. There are a spread of Ba–N bond distances ranging from 2.68–3.40 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted see-saw-like geometry to four Ba2+ atoms. In the second N1- site, N1- is bonded to four Ba2+ atoms to form distorted edge-sharing NBa4 trigonal pyramids. In the third N1- site, N1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the fourth N1- site, N1- is bonded in a 2-coordinate geometry to four Ba2+ atoms.