Materials Data on Ba5SrNd2Fe4O15 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1696635· OSTI ID:1696635

Ba5SrNd2Fe4O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six FeO4 tetrahedra and faces with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.57–2.73 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent FeO6 octahedra and faces with three FeO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.75–3.26 Å. In the third 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 2.78–3.26 Å. In the fourth 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 2.79–3.23 Å. In the fifth 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 2.79–3.25 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.79 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.71 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.74 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.19 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–67°. There are a spread of Fe–O bond distances ranging from 1.85–1.93 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 two equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–67°. There are a spread of Fe–O bond distances ranging from 1.85–1.93 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–67°. There are a spread of Fe–O bond distances ranging from 1.85–1.93 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent Nd3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent Nd3+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded to three Ba2+, two equivalent Nd3+, and one Fe3+ atom to form distorted OBa3Nd2Fe octahedra that share corners with two equivalent OBa3Nd2Fe octahedra and faces with two OBa3SrNdFe octahedra. The corner-sharing octahedral tilt angles are 32°. In the eighth O2- site, O2- is bonded to three Ba2+, one Sr2+, one Nd3+, and one Fe3+ atom to form distorted OBa3SrNdFe octahedra that share corners with two equivalent OBa3SrNdFe octahedra and faces with two OBa3Nd2Fe octahedra. The corner-sharing octahedral tilt angles are 33°. In the ninth O2- site, O2- is bonded to three Ba2+, one Sr2+, one Nd3+, and one Fe3+ atom to form distorted OBa3SrNdFe octahedra that share corners with two equivalent OBa3SrNdFe octahedra and faces with two OBa3Nd2Fe octahedra. The corner-sharing octahedral tilt angles are 33°. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one Nd3+, and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one Nd3+, and two Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom.

• 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: 1696635
• Report Number(s): mp-1228568
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Fe-Nd-O-Sr
Ba5SrNd2Fe4O15
crystal structure