U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba6Sm3Al(Cu2O5)4 by Materials Project
Abstract
Ba6Sm3Al(Cu2O5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first 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 2.81–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.01 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.01 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.45–2.49 Å. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.45–2.48 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging frommore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1228395
- 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; Ba6Sm3Al(Cu2O5)4; Al-Ba-Cu-O-Sm
- OSTI Identifier:
- 1751829
- DOI:
- https://doi.org/10.17188/1751829
Citation Formats
The Materials Project. Materials Data on Ba6Sm3Al(Cu2O5)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1751829.
The Materials Project. Materials Data on Ba6Sm3Al(Cu2O5)4 by Materials Project. United States. doi:https://doi.org/10.17188/1751829
The Materials Project. 2020.
"Materials Data on Ba6Sm3Al(Cu2O5)4 by Materials Project". United States. doi:https://doi.org/10.17188/1751829. https://www.osti.gov/servlets/purl/1751829. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1751829,
title = {Materials Data on Ba6Sm3Al(Cu2O5)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba6Sm3Al(Cu2O5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first 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 2.81–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.01 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.01 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.45–2.49 Å. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.45–2.48 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, 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 1.94–2.51 Å. In the second Cu2+ site, 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 1.93–2.52 Å. In the third Cu2+ site, 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 1.94–2.50 Å. In the fourth Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.85 Å) and one longer (1.92 Å) Cu–O bond length. Al3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.86 Å) Al–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Cu2+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Cu2+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Sm3+, and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Sm3+, and two Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Sm3+, and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Cu2+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Cu2+ atoms.},
doi = {10.17188/1751829},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}