U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KNaCu3S3O13 by Materials Project
Abstract
KNaCu3S3O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.16 Å. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.94 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–1.98 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four SO4 tetrahedra and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.38 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four SO4 tetrahedra and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.97–2.34 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atomsmore »
- Publication Date:
- Other Number(s):
- mp-554726
- 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-K-Na-O-S; KNaCu3S3O13; crystal structure
- OSTI Identifier:
- 1268065
- DOI:
- https://doi.org/10.17188/1268065
Citation Formats
Materials Data on KNaCu3S3O13 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1268065.
Materials Data on KNaCu3S3O13 by Materials Project. United States. doi:https://doi.org/10.17188/1268065
2020.
"Materials Data on KNaCu3S3O13 by Materials Project". United States. doi:https://doi.org/10.17188/1268065. https://www.osti.gov/servlets/purl/1268065. Pub date:Fri Jun 05 04:00:00 UTC 2020
@article{osti_1268065,
title = {Materials Data on KNaCu3S3O13 by Materials Project},
abstractNote = {KNaCu3S3O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.16 Å. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.94 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–1.98 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four SO4 tetrahedra and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.38 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four SO4 tetrahedra and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.97–2.34 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Cu2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Cu2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cu2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. In the eleventh O2- site, O2- is bonded to four Cu2+ atoms to form distorted edge-sharing OCu4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Cu2+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded to four Cu2+ atoms to form distorted edge-sharing OCu4 tetrahedra.},
doi = {10.17188/1268065},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}