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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
Ca2Fe2(SiO3)5 is Esseneite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.13–2.95 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.96 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.34 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.28 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–66°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.57–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–61°. There are a spread of Si–O bond distances ranging from 1.58–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–65°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Fe3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Fe3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Fe3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Fe3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Fe3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Si4+ atoms.