Materials Data on CuBi(WO4)2 by Materials Project

Abstract

CuBi(WO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent BiO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of W–O bond distances ranging from 1.82–2.20 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent BiO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of W–O bond distances ranging from 1.82–2.20 Å. Cu1+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.71 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with eight WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of Bi–O bond distances ranging from 2.37–2.40 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Cu1+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+, one Cu1+, and one Bi3+ atom.