U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba4Sm(CuO3)3 by Materials Project
Abstract
Ba4Sm(CuO3)3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. All Ba–O bond lengths are 2.91 Å. Sm3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sm–O bond lengths are 2.27 Å. Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (2.05 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sm3+, and one Cu+2.33+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
- Publication Date:
- Other Number(s):
- mp-1214478
- 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-Cu-O-Sm; Ba4Sm(CuO3)3; crystal structure
- OSTI Identifier:
- 1675637
- DOI:
- https://doi.org/10.17188/1675637
Citation Formats
Materials Data on Ba4Sm(CuO3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1675637.
Materials Data on Ba4Sm(CuO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1675637
2020.
"Materials Data on Ba4Sm(CuO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1675637. https://www.osti.gov/servlets/purl/1675637. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1675637,
title = {Materials Data on Ba4Sm(CuO3)3 by Materials Project},
abstractNote = {Ba4Sm(CuO3)3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. All Ba–O bond lengths are 2.91 Å. Sm3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sm–O bond lengths are 2.27 Å. Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (2.05 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sm3+, and one Cu+2.33+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},
doi = {10.17188/1675637},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}