Materials Data on DyFeGe2O7 by Materials Project
DyFeGe2O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.44 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four GeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one GeO5 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.17 Å. There are four inequivalent Ge4+ sites. In the first 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 45–54°. There is three shorter (1.78 Å) and one longer (1.80 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent GeO5 tetrahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. In the third Ge4+ site, Ge4+ is bonded to five O2- atoms to form distorted GeO5 tetrahedra that share corners with two equivalent GeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.75–2.40 Å. In the fourth Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–2.37 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Fe3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Dy3+, one Fe3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Dy3+, one Fe3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Fe3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Ge4+ atom.