Materials Data on HgAs2H2F14 by Materials Project

Abstract

HgAs2H2F14 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one HgAs2H2F14 sheet oriented in the (0, 0, 1) direction. Hg2+ is bonded to six F1- atoms to form HgF6 octahedra that share corners with four equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Hg–F bond distances ranging from 2.26–2.48 Å. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent HgF6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of As–F bond distances ranging from 1.73–1.84 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.44 Å) H–F bond length. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one As5+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one As5+ and one H1+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one H1+ atom.