Materials Data on CaZnFe(AsO5)2 by Materials Project

Abstract

CaFeZn(AsO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent ZnO6 octahedra, and corners with six equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Ca–O bond distances ranging from 2.37–2.49 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent AsO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There is two shorter (1.89 Å) and four longer (2.02 Å) Fe–O bond length. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent AsO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are four shorter (2.05 Å) and two longer (2.16 Å) Zn–O bond lengths. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent ZnO6 octahedra, and corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of As–O bond distances ranging from 1.68–1.76 Å. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Fe and one Zn atom. In the second O site, O is bonded in a 3-coordinate geometry to one Fe, one Zn, and one As atom. In the third O site, O is bonded in a water-like geometry to one Ca and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Ca, one Zn, and one As atom. In the fifth O site, O is bonded in a trigonal planar geometry to one Ca, one Fe, and one As atom.