Materials Data on BaNb2(FeO3)4 by Materials Project

Abstract

BaNb2(FeO3)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.77 Å) and four longer (3.19 Å) Ba–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent FeO6 octahedra and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Nb–O bond distances ranging from 1.93–2.14 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Fe–O bond distances ranging from 1.94–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+, one Nb5+, and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OBaNbFe2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Nb5+, and two equivalent Fe3+ atoms.