Materials Data on BaYFe2O5 by Materials Project

Dataset · Mon Aug 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1266458· OSTI ID:1266458

YBaFe2O5 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.82–3.17 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Y–O bond lengths are 2.44 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Fe+2.50+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1266458
• Report Number(s): mp-542205
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Fe-O-Y
BaYFe2O5
crystal structure