U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sr2Cu3(SO)2 by Materials Project
Abstract
Sr2Cu3(SO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.17 Å. All Sr–O bond lengths are 2.59 Å. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a square co-planar geometry to two equivalent S2- and four equivalent O2- atoms. Both Cu–S bond lengths are 3.21 Å. All Cu–O bond lengths are 1.97 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.41 Å. S2- is bonded in a 9-coordinate geometry to four equivalent Sr2+ and five Cu+1.33+ atoms. O2- is bonded to four equivalent Sr2+ and two equivalent Cu+1.33+ atoms to form a mixture of face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
- Authors:
- Publication Date:
- Other Number(s):
- mp-7112
- 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; Sr2Cu3(SO)2; Cu-O-S-Sr
- OSTI Identifier:
- 1286606
- DOI:
- https://doi.org/10.17188/1286606
Citation Formats
The Materials Project. Materials Data on Sr2Cu3(SO)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1286606.
The Materials Project. Materials Data on Sr2Cu3(SO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1286606
The Materials Project. 2020.
"Materials Data on Sr2Cu3(SO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1286606. https://www.osti.gov/servlets/purl/1286606. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1286606,
title = {Materials Data on Sr2Cu3(SO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2Cu3(SO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.17 Å. All Sr–O bond lengths are 2.59 Å. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a square co-planar geometry to two equivalent S2- and four equivalent O2- atoms. Both Cu–S bond lengths are 3.21 Å. All Cu–O bond lengths are 1.97 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.41 Å. S2- is bonded in a 9-coordinate geometry to four equivalent Sr2+ and five Cu+1.33+ atoms. O2- is bonded to four equivalent Sr2+ and two equivalent Cu+1.33+ atoms to form a mixture of face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1286606},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}