Materials Data on FeSiO3 by Materials Project

Abstract

FeSiO3 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five SiO4 tetrahedra, edges with three FeO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.29 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.71 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six SiO4 tetrahedra, edges with two FeO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.69 Å. In the fourth Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.56 Å. In the fifth Fe2+ site, Fe2+ 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 2.11–2.31 Å. In the sixth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.34 Å. In the seventh Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.33 Å. In the eighth Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.04–2.13 Å. In the ninth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.34 Å. There are nine inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–63°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second 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 42–62°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–69°. There are a spread of Si–O bond distances ranging from 1.62–1.66 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 36–62°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–74°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–63°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the third O2- site, O2- is bonded to three Fe2+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OFe3Si tetrahedra. 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 2-coordinate geometry to one Fe2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded to three Fe2+ and one Si4+ atom to form distorted corner-sharing OFe3Si tetrahedra. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe2+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe2+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to two Fe2+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe2+ and one Si4+ atom.