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-3 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.91 Å) and three longer (2.93 Å) Ba–O bond lengths. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sm–O bond lengths are 2.28 Å. In the second Sm3+ site, Sm3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sm–O bond lengths are 2.28 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, 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 (2.00 Å) Cu–O bond length. In the second Cu+2.33+ site, 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 (2.11 Å) Cu–O bond length. There are three 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 in a distortedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1228134
- 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; Ba4Sm(CuO3)3; Ba-Cu-O-Sm
- OSTI Identifier:
- 1715762
- DOI:
- https://doi.org/10.17188/1715762
Citation Formats
The Materials Project. Materials Data on Ba4Sm(CuO3)3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1715762.
The Materials Project. Materials Data on Ba4Sm(CuO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1715762
The Materials Project. 2019.
"Materials Data on Ba4Sm(CuO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1715762. https://www.osti.gov/servlets/purl/1715762. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1715762,
title = {Materials Data on Ba4Sm(CuO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Sm(CuO3)3 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.91 Å) and three longer (2.93 Å) Ba–O bond lengths. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sm–O bond lengths are 2.28 Å. In the second Sm3+ site, Sm3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sm–O bond lengths are 2.28 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, 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 (2.00 Å) Cu–O bond length. In the second Cu+2.33+ site, 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 (2.11 Å) Cu–O bond length. There are three 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 in a distorted linear geometry to four equivalent Ba2+, one Sm3+, and one Cu+2.33+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},
doi = {10.17188/1715762},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}