Materials Data on TeC2Se2(BrN2)2 by Materials Project

Abstract

CN2CN2TeSe2BrBr crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two cyanamide molecules, two hydrobromic acid molecules, and two CN2TeSe2Br clusters. In each CN2TeSe2Br cluster, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one Se2- atom. The N–Se bond length is 1.78 Å. Te4+ is bonded in a 1-coordinate geometry to two Se2- atoms. There are one shorter (2.58 Å) and one longer (2.81 Å) Te–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one Br2+ atom. The Se–Br bond length is 2.36 Å. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one N3- and one Te4+ atom. Br2+ is bonded in a single-bond geometry to one Se2- atom.