Materials Data on SbCNCl4O by Materials Project

Abstract

CSbNOCl4 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of two CSbNOCl4 clusters. C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.28 Å. Sb5+ is bonded in an octahedral geometry to one N3-, one O2-, and four Cl1- atoms. The Sb–N bond length is 2.30 Å. The Sb–O bond length is 2.21 Å. There are a spread of Sb–Cl bond distances ranging from 2.33–2.36 Å. N3- is bonded in a 3-coordinate geometry to two equivalent C4+ and one Sb5+ atom. O2- is bonded in a distorted L-shaped geometry to one C4+ and one Sb5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.