Materials Data on Ca(C2N3)2 by Materials Project

Abstract

Ca(C2N3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ca–N bond distances ranging from 2.46–2.97 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two C4+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom.