Materials Data on Hg3As2F12 by Materials Project

Abstract

Hg3(AsF6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg3(AsF6)2 sheet oriented in the (1, 0, 2) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to two F1- atoms. There are one shorter (2.40 Å) and one longer (2.85 Å) Hg–F bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent F1- atoms. Both Hg–F bond lengths are 2.94 Å. As3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.82 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one As3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom.