Materials Data on ZnFe(SO8)2 by Materials Project

FeZn(SO7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two FeZn(SO7)2 ribbons oriented in the (1, 0, 0) direction. In each FeZn(SO7)2 ribbon, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–O bond distances ranging from 1.82–2.19 Å. Zn is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.84–2.57 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the second S site, S is bonded in a trigonal planar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.42–1.46 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one Zn atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Zn atom. In the eighth O site, O is bonded in a single-bond geometry to one Zn atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zn and one O atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the fourteenth O site, O is bonded in a single-bond geometry to one S atom.