DOI: 10.17188/1722416
title: Materials Data on Hg4H9C4S3O14F9 by Materials Project

description: Hg4CH7S3O13(CF3)3H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of twelve fluoroform molecules; four water molecules; and two Hg4CH7S3O13 sheets oriented in the (0, 1, 0) direction. In each Hg4CH7S3O13 sheet, there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one C4+ and four O2- atoms. The Hg–C bond length is 2.10 Å. There are a spread of Hg–O bond distances ranging from 2.14–3.00 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one C4+ and four O2- atoms. The Hg–C bond length is 2.10 Å. There are a spread of Hg–O bond distances ranging from 2.14–2.88 Å. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one C4+ and three O2- atoms. The Hg–C bond length is 2.09 Å. There are a spread of Hg–O bond distances ranging from 2.16–3.01 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one C4+ and four O2- atoms. The Hg–C bond length is 2.09 Å. There are a spread of Hg–O bond distances ranging from 2.15–2.92 Å. C4+ is bonded in a tetrahedral geometry to four Hg2+ atoms. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent S+1.33+ sites. In the first S+1.33+ site, S+1.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S+1.33+ site, S+1.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the third S+1.33+ site, S+1.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Hg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S+1.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Hg2+ and one S+1.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S+1.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one S+1.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Hg2+ and one S+1.33+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two Hg2+ and one S+1.33+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S+1.33+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Hg2+ and one S+1.33+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two Hg2+ and one S+1.33+ atom.