DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on BaNdMnCoO6 by Materials Project

Abstract

NdBaMnCoO6 crystallizes in the orthorhombic Cmm2 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, corners with eight equivalent NdO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–3.01 Å. Nd3+ is bonded to twelve O2- atoms to form distorted NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.61–2.96 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. Co4+ is bonded to sixmore » O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Co–O bond distances ranging from 1.95–1.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Mn3+, and one Co4+ atom to form a mixture of distorted edge and corner-sharing OBa4MnCo octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Nd3+, one Mn3+, and one Co4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1227874
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; BaNdMnCoO6; Ba-Co-Mn-Nd-O
OSTI Identifier:
1758613
DOI:
https://doi.org/10.17188/1758613

Citation Formats

The Materials Project. Materials Data on BaNdMnCoO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758613.
The Materials Project. Materials Data on BaNdMnCoO6 by Materials Project. United States. doi:https://doi.org/10.17188/1758613
The Materials Project. 2020. "Materials Data on BaNdMnCoO6 by Materials Project". United States. doi:https://doi.org/10.17188/1758613. https://www.osti.gov/servlets/purl/1758613. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758613,
title = {Materials Data on BaNdMnCoO6 by Materials Project},
author = {The Materials Project},
abstractNote = {NdBaMnCoO6 crystallizes in the orthorhombic Cmm2 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, corners with eight equivalent NdO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–3.01 Å. Nd3+ is bonded to twelve O2- atoms to form distorted NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.61–2.96 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Co–O bond distances ranging from 1.95–1.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Mn3+, and one Co4+ atom to form a mixture of distorted edge and corner-sharing OBa4MnCo octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Nd3+, one Mn3+, and one Co4+ atom.},
doi = {10.17188/1758613},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}