Materials Data on V3(FeO4)2 by Materials Project

Abstract

V3(FeO4)2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.96–2.09 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There is three shorter (1.92 Å) and one longer (1.93 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent VO6 octahedra, corners with three equivalent FeO4 tetrahedra, and edges with three equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (1.97 Å) and three longer (2.17 Å) Fe–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent V+3.33+ and two Fe3+ atoms to form distorted OV2Fe2 tetrahedra that share corners with two equivalent OV2Fe2 tetrahedra, a cornercorner with one OV3Fe trigonal pyramid, edges with two equivalent OV2Fe2 tetrahedra, and an edgeedge with one OV3Fe trigonal pyramid. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent V+3.33+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+3.33+ atoms. In the fourth O2- site, O2- is bonded to three equivalent V+3.33+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OV3Fe trigonal pyramids.