Materials Data on TeP2C6(NCl)2 by Materials Project

Abstract

C6P2Te(NCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C6P2Te(NCl)2 clusters. there are six inequivalent C sites. In the first C site, C is bonded in a 2-coordinate geometry to two C atoms. There is one shorter (1.32 Å) and one longer (1.38 Å) C–C bond length. In the second C site, C is bonded in an L-shaped geometry to one C and one P5+ atom. The C–C bond length is 1.36 Å. The C–P bond length is 1.90 Å. In the third C site, C is bonded in a distorted single-bond geometry to one C atom. The C–C bond length is 1.35 Å. In the fourth C site, C is bonded in a bent 120 degrees geometry to two C atoms. In the fifth C site, C is bonded in a distorted single-bond geometry to one C, one P5+, and one Cl1- atom. The C–P bond length is 1.88 Å. The C–Cl bond length is 1.71 Å. In the sixth C site, C is bonded in a distorted single-bond geometry to one C and one P5+ atom. The C–P bond length is 2.01 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted single-bond geometry to one C and one N3- atom. The P–N bond length is 1.57 Å. In the second P5+ site, P5+ is bonded in a distorted single-bond geometry to two C and one N3- atom. The P–N bond length is 1.64 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te2- atom. The N–Te bond length is 1.97 Å. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te2- atom. The N–Te bond length is 1.92 Å. Te2- is bonded in a 3-coordinate geometry to two N3- and one Cl1- atom. The Te–Cl bond length is 2.40 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te2- atom.