Materials Data on CuH6SO7 by Materials Project

Abstract

CuH6SO7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.67 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. 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 single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the fifth 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 sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms.