Materials Data on Ca2ZnAs2(H2O5)2 by Materials Project

Abstract

Ca2ZnAs2(H2O5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.78 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.19 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one Zn2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one As5+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zn2+, and one As5+ atom.