Materials Data on CdCuAsHO5 by Materials Project

Abstract

CuCdAsHO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.40 Å. Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.63 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There is three shorter (1.72 Å) and one longer (1.79 Å) As–O bond length. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.62 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Cd2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+, two equivalent Cd2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cu2+, one Cd2+, and one As5+ atom.