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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
BaFeSi4O10 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.36 Å. Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.07 Å) Fe–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms.
BaFeSi4O10 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.76 Å) and four longer (2.99 Å) Ba–O bond lengths. Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.02 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Fe2+, and one Si4+ atom.