U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cu7S2O21 by Materials Project
Abstract
(Cu7(SO10)2)2O2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one water molecule and one Cu7(SO10)2 sheet oriented in the (0, 0, 1) direction. In the Cu7(SO10)2 sheet, there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share a cornercorner with one SO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.34 Å. In the second Cu site, Cu is bonded to six equivalent O atoms to form edge-sharing CuO6 octahedra. All Cu–O bond lengths are 1.88 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.47 Å) and one longer (1.54 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Cu atoms. In the third O site, O is bonded in a 1-coordinate geometry tomore »
- Publication Date:
- Other Number(s):
- mp-1213478
- 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; Cu-O-S; Cu7S2O21; crystal structure
- OSTI Identifier:
- 1672565
- DOI:
- https://doi.org/10.17188/1672565
Citation Formats
Materials Data on Cu7S2O21 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1672565.
Materials Data on Cu7S2O21 by Materials Project. United States. doi:https://doi.org/10.17188/1672565
2019.
"Materials Data on Cu7S2O21 by Materials Project". United States. doi:https://doi.org/10.17188/1672565. https://www.osti.gov/servlets/purl/1672565. Pub date:Fri Jan 11 23:00:00 EST 2019
@article{osti_1672565,
title = {Materials Data on Cu7S2O21 by Materials Project},
abstractNote = {(Cu7(SO10)2)2O2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one water molecule and one Cu7(SO10)2 sheet oriented in the (0, 0, 1) direction. In the Cu7(SO10)2 sheet, there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share a cornercorner with one SO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.34 Å. In the second Cu site, Cu is bonded to six equivalent O atoms to form edge-sharing CuO6 octahedra. All Cu–O bond lengths are 1.88 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.47 Å) and one longer (1.54 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Cu atoms. In the third O site, O is bonded in a 1-coordinate geometry to three equivalent Cu and one S atom. In the fourth O site, O is bonded in a 3-coordinate geometry to three Cu atoms.},
doi = {10.17188/1672565},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}