Materials Data on Cu4H7SO11 by Materials Project
Cu4H7SO11 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one Cu4H7SO11 sheet oriented in the (1, 0, 0) direction. there are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.11 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.56 Å. In the third Cu+2.25+ site, Cu+2.25+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–2.25 Å. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded in a 4-coordinate geometry to one H1+ and three O2- atoms. The Cu–H bond length is 2.23 Å. There are a spread of Cu–O bond distances ranging from 1.87–2.02 Å. 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 0.98 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 linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.48 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cu+2.25+ and one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.67 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu+2.25+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Cu+2.25+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Cu+2.25+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cu+2.25+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.47 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.25+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.25+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one S6+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.