U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KS2O3 by Materials Project
Abstract
KSO3S crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of sixteen hydrogen sulfide molecules and one KSO3 framework. In the KSO3 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.20 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.13 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.05 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.30 Å. There are four inequivalent S+2.50+ sites. In the first S+2.50+ site, S+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. In the second S+2.50+ site, S+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. Theremore »
- Publication Date:
- Other Number(s):
- mp-541214
- 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; K-O-S; KS2O3; crystal structure
- OSTI Identifier:
- 1265001
- DOI:
- https://doi.org/10.17188/1265001
Citation Formats
Materials Data on KS2O3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1265001.
Materials Data on KS2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1265001
2020.
"Materials Data on KS2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1265001. https://www.osti.gov/servlets/purl/1265001. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1265001,
title = {Materials Data on KS2O3 by Materials Project},
abstractNote = {KSO3S crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of sixteen hydrogen sulfide molecules and one KSO3 framework. In the KSO3 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.20 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.13 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.05 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.30 Å. There are four inequivalent S+2.50+ sites. In the first S+2.50+ site, S+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. In the second S+2.50+ site, S+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the third S+2.50+ site, S+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. In the fourth S+2.50+ site, S+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+2.50+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two K1+ and one S+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+2.50+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.50+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+2.50+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.50+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S+2.50+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S+2.50+ atom.},
doi = {10.17188/1265001},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}