Materials Data on Hg2AsF6 by Materials Project

Abstract

Hg2AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Hg2AsF6 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one Hg2+ and two F1- atoms. The Hg–Hg bond length is 2.75 Å. There are one shorter (2.78 Å) and one longer (2.93 Å) Hg–F bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two Hg2+ and two F1- atoms. The Hg–Hg bond length is 2.69 Å. There are one shorter (2.98 Å) and one longer (3.07 Å) Hg–F bond lengths. As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom.