Materials Data on CaZn2(H5O4)2 by Materials Project

Abstract

CaZn2(H5O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six equivalent ZnO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.75 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–70°. There are a spread of Zn–O bond distances ranging from 1.97–2.08 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 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 linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.36 Å) H–O bond length. 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Zn2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two equivalent Zn2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+ and three H1+ atoms.