Materials Data on Cr10Fe5O24 by Materials Project

Abstract

Cr10Fe5O24 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Cr+3.30+ sites. In the first Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.09 Å. In the second Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.09 Å. In the third Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three FeO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.09 Å. In the fourth Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three FeO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.10 Å. In the fifth Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.11 Å. In the sixth Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent FeO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.09 Å. In the seventh Cr+3.30+ site, Cr+3.30+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three FeO4 tetrahedra, edges with three CrO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.09 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There is two shorter (1.94 Å) and two longer (1.95 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five FeO6 octahedra and corners with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.09 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with eleven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is one shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cr+3.30+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Cr+3.30+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.30+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.30+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr+3.30+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded to three Cr+3.30+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids. In the seventh O2- site, O2- is bonded to three Cr+3.30+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids. In the eighth O2- site, O2- is bonded to three Cr+3.30+ and one Fe3+ atom to form distorted OCr3Fe trigonal pyramids that share corners with three OCr2Fe2 trigonal pyramids and edges with three OCr3Fe trigonal pyramids. In the ninth O2- site, O2- is bonded to three Cr+3.30+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids. In the tenth O2- site, O2- is bonded to three Cr+3.30+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Cr+3.30+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.30+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.30+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr+3.30+ and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.30+ atoms. In the sixteenth O2- site, O2- is bonded to two equivalent Cr+3.30+ and two Fe3+ atoms to form distorted OCr2Fe2 trigonal pyramids that share corners with three OCr3Fe trigonal pyramids and edges with three OCr2Fe2 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two equivalent Cr+3.30+ and two Fe3+ atoms to form distorted OCr2Fe2 trigonal pyramids that share corners with three OCr3Fe trigonal pyramids and edges with three OCr2Fe2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Cr+3.30+ and three Fe3+ atoms to form distorted OCrFe3 trigonal pyramids that share corners with three OCr3Fe trigonal pyramids and edges with three OCr2Fe2 trigonal pyramids.