Materials Data on MgV6(FeO6)4 by Materials Project
MgV6(FeO6)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with six VO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mg–O bond distances ranging from 2.09–2.23 Å. There are three inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of V–O bond distances ranging from 1.72–1.81 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with six VO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 1.93–2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one V atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one V atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Mg, one V, and one Fe atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one V and two equivalent Fe atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one V and one Fe atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one V and two equivalent Fe atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom.