U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2YCu3SO6 by Materials Project
Abstract
YBa2Cu3O6S crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to two equivalent S2- and eight O2- atoms. Both Ba–S bond lengths are 3.11 Å. There are a spread of Ba–O bond distances ranging from 2.86–3.06 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.50 Å) Y–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.54 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to two equivalent S2- and two equivalent O2- atoms. Both Cu–S bond lengths are 2.07 Å. Both Cu–O bond lengths are 1.91 Å. S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bondedmore »
- Publication Date:
- Other Number(s):
- mp-1214650
- 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-S-Y; Ba2YCu3SO6; crystal structure
- OSTI Identifier:
- 1699973
- DOI:
- https://doi.org/10.17188/1699973
Citation Formats
Materials Data on Ba2YCu3SO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1699973.
Materials Data on Ba2YCu3SO6 by Materials Project. United States. doi:https://doi.org/10.17188/1699973
2020.
"Materials Data on Ba2YCu3SO6 by Materials Project". United States. doi:https://doi.org/10.17188/1699973. https://www.osti.gov/servlets/purl/1699973. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1699973,
title = {Materials Data on Ba2YCu3SO6 by Materials Project},
abstractNote = {YBa2Cu3O6S crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to two equivalent S2- and eight O2- atoms. Both Ba–S bond lengths are 3.11 Å. There are a spread of Ba–O bond distances ranging from 2.86–3.06 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.50 Å) Y–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.54 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to two equivalent S2- and two equivalent O2- atoms. Both Cu–S bond lengths are 2.07 Å. Both Cu–O bond lengths are 1.91 Å. S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two Cu+2.33+ atoms.},
doi = {10.17188/1699973},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}