Materials Data on V3FeO8 by Materials Project

Abstract

FeV3O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–31°. There are a spread of V–O bond distances ranging from 1.71–2.16 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–27°. There are a spread of V–O bond distances ranging from 1.76–2.13 Å. In the third V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.23 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of Fe–O bond distances ranging from 1.97–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the second O2- site, O2- is bonded to two V+4.33+ and two equivalent Fe3+ atoms to form distorted OV2Fe2 tetrahedra that share corners with two equivalent OV2Fe2 tetrahedra and edges with two equivalent OV3Fe tetrahedra. In the third O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.33+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.33+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one V+4.33+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded to three V+4.33+ and one Fe3+ atom to form distorted OV3Fe tetrahedra that share corners with two equivalent OV3Fe tetrahedra and edges with two equivalent OV2Fe2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent V+4.33+ and one Fe3+ atom.