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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Gd3FeO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.25–2.62 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one FeO4 tetrahedra, edges with two equivalent GdO7 pentagonal bipyramids, and an edgeedge with one FeO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.32–2.50 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.90–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd4 tetrahedra, corners with six equivalent OGd3Fe trigonal pyramids, edges with three equivalent OGd4 tetrahedra, and an edgeedge with one OGd3Fe trigonal pyramid. In the second O2- site, O2- is bonded to three Gd3+ and one Fe3+ atom to form distorted OGd3Fe trigonal pyramids that share corners with eight OGd4 tetrahedra, corners with two equivalent OGd3Fe trigonal pyramids, edges with two OGd4 tetrahedra, and an edgeedge with one OGd3Fe trigonal pyramid. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Gd3+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded to three Gd3+ and one Fe3+ atom to form distorted OGd3Fe tetrahedra that share corners with eight equivalent OGd4 tetrahedra, corners with four equivalent OGd3Fe trigonal pyramids, and edges with two equivalent OGd3Fe trigonal pyramids.