Materials Data on CsC3(SeN)3 by Materials Project

Abstract

CsC3(NSe)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CsC3(NSe)3 sheets oriented in the (0, 1, 0) direction. Cs1+ is bonded in a 6-coordinate geometry to six N+2.33- atoms. There are a spread of Cs–N bond distances ranging from 3.29–3.36 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N+2.33- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.84 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N+2.33- and one Se2- atom. The C–N bond length is 1.18 Å. The C–Se bond length is 1.83 Å. There are two inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one C4+ atom. In the second N+2.33- site, N+2.33- is bonded in a single-bond geometry to two equivalent Cs1+ and one C4+ atom. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one C4+ atom.