Title: Materials Data on Ba6Nd2Fe4O15 by Materials Project

Abstract

Ba6Nd2Fe4O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first 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 2.72–3.30 Å. In the second 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 2.74–3.26 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 2.81–3.32 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 2.80–3.30 Å. In the fifth 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 2.56–2.90 Å. In the sixth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six FeO4 tetrahedra and faces with twomore » equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.60–2.77 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 2.41–2.73 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 2.36–2.75 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 1.94–2.20 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 8–69°. There are a spread of Fe–O bond distances ranging from 1.86–1.95 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 9–68°. There are a spread of Fe–O bond distances ranging from 1.87–1.95 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 5–66°. There are a spread of Fe–O bond distances ranging from 1.86–1.93 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Nd3+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Nd3+, and two Fe3+ atoms. 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 OBa4NdFe octahedra. The corner-sharing octahedral tilt angles are 33°. In the eighth O2- site, O2- is bonded to four Ba2+, one Nd3+, and one Fe3+ atom to form distorted OBa4NdFe octahedra that share corners with two equivalent OBa4NdFe octahedra and faces with two OBa3Nd2Fe octahedra. The corner-sharing octahedral tilt angles are 34°. In the ninth O2- site, O2- is bonded to four Ba2+, one Nd3+, and one Fe3+ atom to form distorted OBa4NdFe octahedra that share corners with two equivalent OBa4NdFe octahedra and faces with two OBa3Nd2Fe octahedra. The corner-sharing octahedral tilt angles are 34°. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Nd3+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent Nd3+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Nd3+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent Nd3+, and one Fe3+ atom.« less

Authors:

The Materials Project

Publication Date:

Thu Apr 30 00:00:00 EDT 2020

Other Number(s):

mp-1228695

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Ba6Nd2Fe4O15; Ba-Fe-Nd-O

OSTI Identifier:

1682668

DOI:

https://doi.org/10.17188/1682668