Materials Data on CaFe3O5 by Materials Project
CaFe3O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.87 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.03 Å) and four longer (2.27 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–49°. There are a spread of Fe–O bond distances ranging from 1.97–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three Fe+2.67+ atoms to form distorted OCa2Fe3 trigonal bipyramids that share corners with four equivalent OCaFe5 octahedra, corners with four equivalent OCa2Fe2 tetrahedra, corners with three equivalent OCa2Fe3 trigonal bipyramids, edges with five equivalent OCaFe5 octahedra, an edgeedge with one OCa2Fe2 tetrahedra, and edges with three equivalent OCa2Fe3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–41°. In the second O2- site, O2- is bonded to one Ca2+ and five Fe+2.67+ atoms to form distorted OCaFe5 octahedra that share corners with three equivalent OCaFe5 octahedra, a cornercorner with one OCa2Fe2 tetrahedra, corners with four equivalent OCa2Fe3 trigonal bipyramids, edges with five equivalent OCaFe5 octahedra, edges with two equivalent OCa2Fe2 tetrahedra, and edges with five equivalent OCa2Fe3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Fe+2.67+ atoms to form distorted OCa2Fe2 tetrahedra that share corners with two equivalent OCaFe5 octahedra, corners with two equivalent OCa2Fe2 tetrahedra, corners with eight equivalent OCa2Fe3 trigonal bipyramids, edges with four equivalent OCaFe5 octahedra, and edges with two equivalent OCa2Fe3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1194043
- Report Number(s):
- mp-19193
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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