Materials Data on C2SeN2 by Materials Project

Abstract

C2N2Se crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of four C2N2Se sheets oriented in the (0, 0, 1) direction. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.87 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.87 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4+ and one Se2- atom. The N–Se bond length is 2.78 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ and one Se2- atom. The N–Se bond length is 2.72 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to two C4+ and two N3- atoms.