Materials Data on Zn2FeSbO6 by Materials Project

Abstract

FeZn2SbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (2.08 Å) and one longer (2.15 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.23 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are four shorter (1.99 Å) and two longer (2.10 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Zn2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Zn2+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Zn2+ and two equivalent Sb5+ atoms to form distorted OZn2Sb2 tetrahedra that share corners with two equivalent OZn2Sb2 tetrahedra and corners with two equivalent OZn2Fe2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Fe3+ and two Zn2+ atoms to form distorted OZn2Fe2 trigonal pyramids that share corners with two equivalent OZn2Sb2 tetrahedra and corners with two equivalent OZn2Fe2 trigonal pyramids.