Materials Data on CaFe(MoO3)2 by Materials Project

Abstract

CaFe(MoO3)2 is Ilmenite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.68 Å. Mo4+ is bonded to six O2- atoms to form distorted MoO6 pentagonal pyramids that share corners with two equivalent FeO6 octahedra, corners with four equivalent MoO6 pentagonal pyramids, edges with two equivalent FeO6 octahedra, and an edgeedge with one MoO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Mo–O bond distances ranging from 2.11–2.22 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent MoO6 pentagonal pyramids and edges with four equivalent MoO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.95–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Mo4+, and one Fe2+ atom. In the second O2- site, O2- is bonded to one Ca2+, two equivalent Mo4+, and one Fe2+ atom to form a mixture of distorted edge and corner-sharing OCaFeMo2 trigonal pyramids. In the third O2- site, O2- is bonded to one Ca2+, two equivalent Mo4+, and one Fe2+ atom to form a mixture of distorted edge and corner-sharing OCaFeMo2 tetrahedra.