DOI: 10.17188/1675384
title: Materials Data on Mg6ZnFeO8 by Materials Project

description: Mg6FeZnO8 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.14 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are five shorter (2.14 Å) and one longer (2.16 Å) Mg–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent FeO6 octahedra, edges with four equivalent ZnO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.20 Å) Fe–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent ZnO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.17 Å) Zn–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Zn2+ atom to form OMg5Zn octahedra that share corners with six equivalent OMg5Zn octahedra and edges with twelve OMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to five Mg2+ and one Fe2+ atom to form OMg5Fe octahedra that share corners with six equivalent OMg5Fe octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to two equivalent Mg2+, two equivalent Fe2+, and two equivalent Zn2+ atoms to form OMg2Zn2Fe2 octahedra that share corners with six OMg2Zn2Fe2 octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg2Zn2Fe2 octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to two equivalent Mg2+, two equivalent Fe2+, and two equivalent Zn2+ atoms to form OMg2Zn2Fe2 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.16 Å.