U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaNdCo2O5 by Materials Project
Abstract
NdBaCo2O5 crystallizes in the orthorhombic Pmmm 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 equivalent CoO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.80–3.14 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.50 Å) Nd–O bond lengths. Co+2.50+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five equivalent CoO5 trigonal bipyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.99–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co+2.50+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+2.50+ atoms to form a mixture of distortedmore »
- Publication Date:
- Other Number(s):
- mp-24853
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Co-Nd-O; BaNdCo2O5; crystal structure
- OSTI Identifier:
- 1200267
- DOI:
- https://doi.org/10.17188/1200267
Citation Formats
Materials Data on BaNdCo2O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1200267.
Materials Data on BaNdCo2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1200267
2020.
"Materials Data on BaNdCo2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1200267. https://www.osti.gov/servlets/purl/1200267. Pub date:Thu Jul 16 04:00:00 UTC 2020
@article{osti_1200267,
title = {Materials Data on BaNdCo2O5 by Materials Project},
abstractNote = {NdBaCo2O5 crystallizes in the orthorhombic Pmmm 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 equivalent CoO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.80–3.14 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.50 Å) Nd–O bond lengths. Co+2.50+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five equivalent CoO5 trigonal bipyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.99–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co+2.50+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1200267},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}