Materials Data on ZnCuAsO5 by Materials Project

Abstract

CuZnAsO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one ZnO5 square pyramid, corners with four AsO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.87–2.37 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one ZnO5 square pyramid, corners with four AsO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.87–2.38 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with two equivalent ZnO5 square pyramids, corners with four AsO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Zn–O bond distances ranging from 1.93–2.56 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with two equivalent ZnO5 square pyramids, corners with four AsO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Zn–O bond distances ranging from 1.93–2.55 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CuO6 octahedra and corners with four ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CuO6 octahedra and corners with four ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu3+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu3+, one Zn2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu3+, one Zn2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Cu3+, two Zn2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu3+, two Zn2+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cu3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cu3+ and one Zn2+ atom.