Materials Data on Ba2FeGe2O7 by Materials Project

Ba2FeGe2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.04 Å. Fe2+ is bonded to four equivalent O2- atoms to form FeO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. All Fe–O bond lengths are 2.04 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent FeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded to three equivalent Ba2+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OBa3Ge tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe2+, and one Ge4+ atom.