Materials Data on LaFe5(GeO5)3 by Materials Project

Abstract

LaFe5(GeO5)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.77 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.89–2.17 Å. In the second Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.93–2.48 Å. In the third Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.96–2.03 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There is two shorter (1.78 Å) and two longer (1.80 Å) Ge–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one La3+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, one Fe3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Fe3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Fe3+, and one Ge4+ atom.