DOI: 10.17188/1720391
title: Materials Data on Cu4H6SO10 by Materials Project

description: Cu4SO4(OH)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Cu–O bond distances ranging from 1.95–2.53 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Cu–O bond distances ranging from 1.93–2.40 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Cu–O bond distances ranging from 2.00–2.61 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Cu–O bond distances ranging from 1.99–2.46 Å. There are six 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with seven CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one S6+ atom.