Materials Data on HgTe2C2(NF8)2 by Materials Project

Abstract

HgC2Te2(NF8)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four HgC2Te2(NF8)2 clusters. Hg2+ is bonded in a distorted linear geometry to two equivalent N3- atoms. Both Hg–N bond lengths are 2.07 Å. C4+ is bonded to one N3- and three F1- atoms to form CNF3 tetrahedra that share a cornercorner with one TeNF5 octahedra. The corner-sharing octahedral tilt angles are 59°. The C–N bond length is 1.41 Å. There is two shorter (1.36 Å) and one longer (1.38 Å) C–F bond length. N3- is bonded in a distorted trigonal planar geometry to one Hg2+, one C4+, and one Te6+ atom. The N–Te bond length is 1.98 Å. Te6+ is bonded to one N3- and five F1- atoms to form TeNF5 octahedra that share a cornercorner with one CNF3 tetrahedra. There is three shorter (1.88 Å) and two longer (1.89 Å) Te–F bond length. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.