Materials Data on HgSb4C2(OF11)2 by Materials Project

Abstract

HgC2Sb4(OF11)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one HgC2Sb4(OF11)2 sheet oriented in the (1, 0, 0) direction. Hg2+ is bonded in a 6-coordinate geometry to two equivalent C4+ and four F1- atoms. Both Hg–C bond lengths are 2.11 Å. There are two shorter (2.65 Å) and two longer (2.74 Å) Hg–F bond lengths. C4+ is bonded in a distorted single-bond geometry to one Hg2+ and one O2- atom. The C–O bond length is 1.13 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.89–2.07 Å. In the second Sb4+ site, Sb4+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.88–2.09 Å. O2- is bonded in a single-bond geometry to one C4+ atom. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one Sb4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one Sb4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb4+ atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom.