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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
Li2FeBAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.06 Å. B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Li and one B atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li, one Fe, and one B atom. In the third O site, O is bonded in a distorted tetrahedral geometry to two equivalent Li, one Fe, and one B atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one As atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li, one Fe, and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom.