DOI: 10.17188/1758115
title: Materials Data on Ca3(Fe3O5)5 by Materials Project

description: Ca3Fe15O25 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three 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 2.31–2.77 Å. In the second 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 2.37–2.61 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six FeO6 octahedra and corners with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ca–O bond distances ranging from 2.31–2.42 Å. There are sixteen inequivalent Fe+2.93+ sites. In the first Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with three FeO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. In the second Fe+2.93+ site, Fe+2.93+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Fe–O bond distances ranging from 1.97–2.03 Å. In the third Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent CaO6 octahedra and corners with six equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the fourth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. In the fifth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are three shorter (2.00 Å) and three longer (2.10 Å) Fe–O bond lengths. In the sixth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. In the seventh Fe+2.93+ site, Fe+2.93+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. In the eighth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with three FeO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 1.93–2.16 Å. In the ninth Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the tenth Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Fe–O bond distances ranging from 2.06–2.24 Å. In the eleventh Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent CaO6 octahedra and corners with six FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Fe–O bond distances ranging from 1.97–2.06 Å. In the twelfth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with three FeO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. In the thirteenth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six FeO5 trigonal bipyramids and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.10 Å. In the fourteenth Fe+2.93+ site, Fe+2.93+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.50 Å. In the fifteenth Fe+2.93+ site, Fe+2.93+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–O bond distances ranging from 1.93–2.36 Å. In the sixteenth Fe+2.93+ site, Fe+2.93+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Fe+2.93+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Fe+2.93+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form distorted OCa2Fe2 trigonal pyramids that share corners with four OCa2Fe2 tetrahedra, a cornercorner with one OCa2Fe3 trigonal bipyramid, corners with four OFe4 trigonal pyramids, an edgeedge with one OCa2Fe2 tetrahedra, and edges with two OCa2Fe2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Ca2+ and three Fe+2.93+ atoms to form distorted OCaFe3 tetrahedra that share corners with three equivalent OCaFe3 tetrahedra, corners with three equivalent OFe5 trigonal bipyramids, and corners with three OCaFe3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Fe+2.93+ atoms. In the eighth O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share corners with six OCaFe3 trigonal pyramids and edges with three OFe4 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form OCa2Fe2 tetrahedra that share corners with seven OCa2Fe2 tetrahedra, corners with six OFe4 trigonal pyramids, an edgeedge with one OCa2Fe3 trigonal bipyramid, and edges with two OCa2Fe2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Ca2+ and three Fe+2.93+ atoms to form a mixture of distorted edge and corner-sharing OCaFe3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form distorted OCa2Fe2 trigonal pyramids that share corners with four OCa2Fe2 tetrahedra, a cornercorner with one OCa2Fe3 trigonal bipyramid, corners with four OFe4 trigonal pyramids, an edgeedge with one OCa2Fe2 tetrahedra, and edges with two OCa2Fe2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Fe+2.93+ atoms to form distorted OCaFe3 trigonal pyramids that share a cornercorner with one OCaFe3 tetrahedra, corners with eight OFe4 trigonal pyramids, and edges with two OCaFe3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form OCa2Fe2 tetrahedra that share corners with seven OCa2Fe2 tetrahedra, corners with six OFe4 trigonal pyramids, an edgeedge with one OCa2Fe3 trigonal bipyramid, and edges with two OFe4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form OCa2Fe2 tetrahedra that share corners with seven OCa2Fe2 tetrahedra, corners with six OFe4 trigonal pyramids, an edgeedge with one OCa2Fe3 trigonal bipyramid, and edges with two OCa2Fe2 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share corners with six OCaFe3 trigonal pyramids and edges with three OFe4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two equivalent Ca2+ and three Fe+2.93+ atoms to form a mixture of distorted edge and corner-sharing OCa2Fe3 trigonal bipyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the twentieth O2- site, O2- is bonded to one Ca2+ and three Fe+2.93+ atoms to form a mixture of distorted edge and corner-sharing OCaFe3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.93+ atoms. In the twenty-second O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share corners with three OCa2Fe2 tetrahedra, corners with three equivalent OCa2Fe3 trigonal bipyramids, corners with four OFe4 trigonal pyramids, and edges with three OCa2Fe2 tetrahedra. In the twenty-third O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share a cornercorner with one OFe5 trigonal bipyramid, corners with six OCaFe3 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Fe+2.93+ atoms to form distorted OFe4 trigonal pyramids that share corners with six OCaFe3 trigonal pyramids and edges with three OFe4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to five Fe+2.93+ atoms to form OFe5 trigonal bipyramids that share corners with six equivalent OCaFe3 tetrahedra and corners with two equivalent OFe4 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to two Ca2+ and two Fe+2.93+ atoms to form distorted OCa2Fe2 trigonal pyramids that share corners with four OCa2Fe2 tetrahedra, a cornercorner with one OCa2Fe3 trigonal bipyramid, corners with four OFe4 trigonal pyramids, an edgeedge with one OCa2Fe2 tetrahedra, and edges with two OCa2Fe2 trigonal pyramids.