Materials Data on AlCu2AsO12 by Materials Project

Abstract

Cu2AlAsO10O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Cu2AlAsO10 framework. In the Cu2AlAsO10 framework, Cu is bonded in a rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.80–2.70 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.81–2.34 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There is two shorter (1.70 Å) and two longer (1.76 Å) As–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Cu and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Al and one As atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one As atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Cu, one Al, and one O atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cu and one Al atom.