Materials Data on ZnFeBO4 by Materials Project

Abstract

FeZnBO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent ZnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent ZnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Fe–O bond distances ranging from 1.93–2.17 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Zn–O bond distances ranging from 2.02–2.19 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Zn–O bond distances ranging from 2.02–2.25 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one B3+ atom. In the third O2- site, O2- is bonded to two equivalent Fe3+ and two Zn2+ atoms to form corner-sharing OZn2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe3+, one Zn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, two equivalent Zn2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+, one Zn2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, two equivalent Zn2+, and one B3+ atom.