U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba4Cu3SnO9 by Materials Project
Abstract
Ba4Cu3SnO9 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 2.86 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.02 Å) Cu–O bond length. Sn4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sn–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form distorted OBa4Cu2 octahedra that share corners with eighteen OBa4Cu2 octahedra, edges with four equivalent OBa4CuSn octahedra, and faces with four equivalent OBa4CuSn octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Cu2+, and one Sn4+ atom to form a mixture of distorted edge, corner, and face-sharing OBa4CuSn octahedra. The corner-sharing octahedra tilt angles range from 0–63°.
- Publication Date:
- Other Number(s):
- mp-1147655
- 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-Sn; Ba4Cu3SnO9; crystal structure
- OSTI Identifier:
- 1726965
- DOI:
- https://doi.org/10.17188/1726965
Citation Formats
Materials Data on Ba4Cu3SnO9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1726965.
Materials Data on Ba4Cu3SnO9 by Materials Project. United States. doi:https://doi.org/10.17188/1726965
2020.
"Materials Data on Ba4Cu3SnO9 by Materials Project". United States. doi:https://doi.org/10.17188/1726965. https://www.osti.gov/servlets/purl/1726965. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1726965,
title = {Materials Data on Ba4Cu3SnO9 by Materials Project},
abstractNote = {Ba4Cu3SnO9 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 2.86 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.02 Å) Cu–O bond length. Sn4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sn–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form distorted OBa4Cu2 octahedra that share corners with eighteen OBa4Cu2 octahedra, edges with four equivalent OBa4CuSn octahedra, and faces with four equivalent OBa4CuSn octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Cu2+, and one Sn4+ atom to form a mixture of distorted edge, corner, and face-sharing OBa4CuSn octahedra. The corner-sharing octahedra tilt angles range from 0–63°.},
doi = {10.17188/1726965},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}