Materials Data on FeAsO6 by Materials Project

Abstract

FeAsO6 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent AsO4 tetrahedra. There is three shorter (1.77 Å) and three longer (1.92 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent AsO4 tetrahedra. There is three shorter (1.77 Å) and three longer (1.92 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent AsO4 tetrahedra. There is three shorter (1.77 Å) and three longer (1.92 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent AsO4 tetrahedra. There is three shorter (1.77 Å) and three longer (1.92 Å) Fe–O bond length. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent AsO4 tetrahedra. All Fe–O bond lengths are 1.97 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent AsO4 tetrahedra. All Fe–O bond lengths are 1.97 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe 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 single-bond geometry to one Fe atom. In the fourth O site, O is bonded in a single-bond geometry to one Fe atom. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom. In the sixth O site, O is bonded in a single-bond geometry to one Fe atom. In the seventh O site, O is bonded in a single-bond geometry to one Fe atom. In the eighth O site, O is bonded in a single-bond geometry to one Fe atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. The O–As bond length is 1.72 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. The O–As bond length is 1.73 Å. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. The O–As bond length is 1.72 Å. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. The O–As bond length is 1.73 Å. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. The O–As bond length is 1.73 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. The O–As bond length is 1.73 Å. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. The O–As bond length is 1.73 Å. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. The O–As bond length is 1.73 Å. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. The O–As bond length is 1.73 Å. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. The O–As bond length is 1.73 Å. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. The O–As bond length is 1.73 Å. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. The O–As bond length is 1.73 Å. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. The O–As bond length is 1.73 Å. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. The O–As bond length is 1.73 Å. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom.