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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca2Fe2O5 by Materials Project

Ca2Fe2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.91 Å. Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Fe3+ atoms to form distorted OCa4Fe2 octahedra that share corners with eight equivalent OCa2Fe2 tetrahedra, edges with two equivalent OCa4Fe2 octahedra, and edges with two equivalent OCa2Fe2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Fe3+ atoms to form distorted OCa2Fe2 tetrahedra that share corners with four equivalent OCa4Fe2 octahedra, corners with four equivalent OCa2Fe2 tetrahedra, and an edgeedge with one OCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 8–72°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Fe2O5 by Materials Project

Ca2Fe2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.00 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 four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and two Fe3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Fe3+ atoms to form distorted corner-sharing OCa2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Fe2O5 by Materials Project

Ca2Fe2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.62 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 four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and an edgeedge with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–O bond distances ranging from 1.86–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Fe3+ atoms to form distorted OCa4Fe2 octahedra that share corners with two equivalent OCa4Fe2 octahedra, corners with four equivalent OCa2Fe2 trigonal pyramids, edges with two equivalent OCa4Fe2 octahedra, and faces with four equivalent OCa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Fe3+ atoms to form distorted OCa4Fe2 octahedra that share corners with two equivalent OCa4Fe2 octahedra, corners with four equivalent OCa2Fe2 trigonal pyramids, edges with two equivalent OCa4Fe2 octahedra, and faces with four equivalent OCa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Fe3+ atoms to form OCa2Fe2 trigonal pyramids that share corners with eight OCa4Fe2 octahedra and an edgeedge with one OCa2Fe2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–81°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Fe2O5 by Materials Project

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

36 MATERIALS SCIENCE↗