Materials Data on Zn(FeO2)2 by Materials Project

Abstract

ZnFe2O4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are two shorter (1.94 Å) and four longer (2.08 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Fe–O bond distances ranging from 1.93–2.03 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Fe–O bond distances ranging from 1.93–2.02 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Fe–O bond distances ranging from 1.93–2.12 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Fe–O bond distances ranging from 1.94–2.01 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.18–2.70 Å. In the second Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.22–2.63 Å. In the third Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.22–2.60 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zn–O bond distances ranging from 2.20–2.35 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to three Fe3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Fe3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Fe3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Fe3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ and two Zn2+ atoms. In the ninth O2- site, O2- is bonded to three Fe3+ and two equivalent Zn2+ atoms to form distorted edge-sharing OZn2Fe3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to three Fe3+ and two equivalent Zn2+ atoms to form distorted edge-sharing OZn2Fe3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to three Fe3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Fe3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to three Fe3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Fe3 trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms.