Materials Data on Cu6Bi(AsO7)3 by Materials Project

Abstract

(Cu6Bi(AsO6)3)2(O2)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six water molecules and one Cu6Bi(AsO6)3 framework. In the Cu6Bi(AsO6)3 framework, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with three equivalent AsO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.81–2.34 Å. Bi is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.41 Å) and three longer (2.73 Å) Bi–O bond lengths. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six equivalent CuO5 square pyramids. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one As atom. In the third O site, O is bonded in a 3-coordinate geometry to one Cu, one Bi, and one As atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one As atom. In the fifth O site, O is bonded in a water-like geometry to two equivalent Cu and one Bi atom.