Materials Data on Fe2BiSbO7 by Materials Project

Abstract

Fe2BiSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.22–2.70 Å. In the second Fe3+ site, Fe3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.30–2.62 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are four shorter (2.12 Å) and two longer (2.15 Å) Bi–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There is two shorter (1.94 Å) and four longer (1.99 Å) Sb–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Fe3+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Fe3+ and two equivalent Bi3+ atoms to form OFe2Bi2 tetrahedra that share corners with six OFe2Bi2 tetrahedra and an edgeedge with one OFe4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+, one Bi3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of edge and corner-sharing OFe4 tetrahedra.