U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2NdCoCu2O7 by Materials Project
Abstract
Ba2NdCoCu2O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–2.99 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.50 Å) Nd–O bond lengths. Co3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.97 Å) Co–O bond length. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Co3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distortedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1214600
- 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; Ba2NdCoCu2O7; Ba-Co-Cu-Nd-O
- OSTI Identifier:
- 1694963
- DOI:
- https://doi.org/10.17188/1694963
Citation Formats
The Materials Project. Materials Data on Ba2NdCoCu2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1694963.
The Materials Project. Materials Data on Ba2NdCoCu2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1694963
The Materials Project. 2020.
"Materials Data on Ba2NdCoCu2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1694963. https://www.osti.gov/servlets/purl/1694963. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1694963,
title = {Materials Data on Ba2NdCoCu2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2NdCoCu2O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–2.99 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.50 Å) Nd–O bond lengths. Co3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.97 Å) Co–O bond length. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Co3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Co3+ atoms.},
doi = {10.17188/1694963},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}