Materials Data on Cr12Fe7O48 by Materials Project

Abstract

Cr12Fe7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of Cr–O bond distances ranging from 1.66–1.69 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Cr–O bond distances ranging from 1.59–1.72 Å. In the third Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of Cr–O bond distances ranging from 1.60–1.72 Å. In the fourth Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one FeO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–50°. There is three shorter (1.67 Å) and one longer (1.68 Å) Cr–O bond length. In the fifth Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one FeO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of Cr–O bond distances ranging from 1.60–1.71 Å. In the sixth Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–62°. There are a spread of Cr–O bond distances ranging from 1.65–1.78 Å. In the seventh Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–53°. There is one shorter (1.60 Å) and three longer (1.70 Å) Cr–O bond length. In the eighth Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–52°. There is two shorter (1.64 Å) and two longer (1.70 Å) Cr–O bond length. In the ninth Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of Cr–O bond distances ranging from 1.60–1.70 Å. In the tenth Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Cr–O bond distances ranging from 1.65–1.68 Å. In the eleventh Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–45°. There is two shorter (1.66 Å) and two longer (1.68 Å) Cr–O bond length. In the twelfth Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–52°. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 pentagonal pyramids that share corners with six CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.18 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with six CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with six CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.05 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one Fe atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one Fe atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one Fe atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one Fe atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one Fe atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the fifteenth O site, O is bonded in a distorted linear geometry to one Cr and one Fe atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one Fe atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the twentieth O site, O is bonded in a single-bond geometry to one Cr atom. In the twenty-first O site, O is bonded in a single-bond geometry to one Cr atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the twenty-third O site, O is bonded in a single-bond geometry to one Cr atom. In the twenty-fourth O site, O is bonded in a single-bond geometry to one Cr atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to one Cr and two Fe atoms. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one Fe atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Cr atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the thirty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one Fe atom. In the thirty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one Fe atom. In the thirty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one Fe atom. In the thirty-fourth O site, O is bonded in a distorted linear geometry to one Cr and one Fe atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one Fe atom. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one Fe atom. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the fortieth O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the forty-first O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the forty-second O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the forty-third O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the forty-fourth O site, O is bonded in a single-bond geometry to one Cr atom. In the forty-fifth O site, O is bonded in a single-bond geometry to one Cr atom. In the forty-sixth O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the forty-seventh O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the forty-eighth O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom.