Materials Data on CaC2(NO)2 by Materials Project

Abstract

CaC2(NO)2 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. Both Ca–N bond lengths are 2.47 Å. There are a spread of Ca–O bond distances ranging from 2.40–2.94 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.30 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent C4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one C4+ atom.