DOI: 10.17188/1281280
title: Materials Data on Ba2Fe2O5 by Materials Project

description: Ba2Fe2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, faces with three FeO6 square pyramids, and a faceface with one FeO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.19 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.08 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.93 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.29 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.10 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.25 Å. There are seven inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three FeO6 square pyramids, a cornercorner with one FeO4 tetrahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.98–2.51 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with three FeO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Fe–O bond distances ranging from 1.92–2.36 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three FeO6 square pyramids, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Fe–O bond distances ranging from 1.88–1.93 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 square pyramid and a cornercorner with one FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.98 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 square pyramids that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Fe–O bond distances ranging from 1.97–2.68 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 square pyramids and a cornercorner with one FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.84–1.92 Å. In the seventh Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.70 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the eighth O2- site, O2- is bonded to four Ba2+ and two Fe3+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 5–56°. In the ninth O2- site, O2- is bonded to four Ba2+ and two Fe3+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and two Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two Fe3+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 5–59°. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Fe3+ atoms. In the sixteenth O2- site, O2- is bonded to four Ba2+ and two equivalent Fe3+ atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Fe3+ atoms.