Materials Data on Ba5Eu5(Fe5O13)2 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1677134· OSTI ID:1677134

Ba5Eu5(Fe5O13)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, faces with two equivalent FeO5 square pyramids, and faces with four FeO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.81–3.10 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, a faceface with one FeO5 square pyramid, and faces with five FeO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.83–3.11 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with two equivalent FeO5 square pyramids, and faces with five FeO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.80–3.12 Å. There are three inequivalent Eu+2.40+ sites. In the first Eu+2.40+ site, Eu+2.40+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.57–2.72 Å. In the second Eu+2.40+ site, Eu+2.40+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.57–2.72 Å. In the third Eu+2.40+ site, Eu+2.40+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Eu–O bond lengths are 2.53 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, a cornercorner with one FeO5 square pyramid, corners with two FeO5 trigonal bipyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with four FeO5 trigonal bipyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Fe–O bond distances ranging from 1.96–2.06 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO5 square pyramid, corners with three FeO5 trigonal bipyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. In the fourth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent FeO5 square pyramids, corners with two FeO5 trigonal bipyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO5 square pyramid, corners with four FeO5 trigonal bipyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.88–2.10 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Eu+2.40+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Eu+2.40+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Eu+2.40+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Eu+2.40+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Eu+2.40+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Eu+2.40+, and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Eu+2.40+, and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Eu+2.40+, and two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Eu+2.40+, and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two Eu+2.40+, and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded to four Ba2+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the twelfth O2- site, O2- is bonded to four Ba2+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Eu+2.40+ and two equivalent Fe3+ atoms.

• 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: 1677134
• Report Number(s): mp-1228898
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Eu-Fe-O
Ba5Eu5(Fe5O13)2
crystal structure