Materials Data on Hg2As5H6O2F31 by Materials Project

Abstract

Hg2As5H6O2F31 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg2As5H6O2F31 sheet oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Hg–F bond distances ranging from 2.14–2.77 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.79 Å. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.87 Å. In the third As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.80 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.52 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.62 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Hg2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As5+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Hg2+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As5+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As5+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one As5+ and one H1+ atom. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one As5+ and one H1+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As5+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As5+ atom.