DOI: 10.17188/1727120
title: Materials Data on Zn3Cu2H14(SO9)2 by Materials Project

description: Cu2Zn3H14(SO9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 equivalent SO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.55 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.53 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are four shorter (2.12 Å) and two longer (2.17 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.17 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. 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 1.00 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. 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. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two CuO6 octahedra and corners with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Cu2+, one Zn2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two equivalent Zn2+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two equivalent Zn2+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+, one Zn2+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms.