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DOE OSTI2020

Materials Data on FeSiO4 by Materials Project

FeSiO4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two FeSiO4 sheets oriented in the (0, 0, 1) direction. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is three shorter (1.85 Å) and one longer (1.86 Å) Fe–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one Si atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on FeSiO4 by Materials Project

FeSiO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one FeSiO4 sheet oriented in the (-1, 0, 2) direction. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.85 Å) Fe–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one Si atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on FeSiO4 by Materials Project

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

36 MATERIALS SCIENCE↗