U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K3H2S2NO7 by Materials Project
Abstract
(K3H2S2O7)2N2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two ammonia molecules and one K3H2S2O7 framework. In the K3H2S2O7 framework, there are three inequivalent K1+ sites. In the first 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 2.78–3.02 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.79 Å. There are a spread of K–O bond distances ranging from 2.71–2.91 Å. In the third 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 2.71–3.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-720710
- 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; K3H2S2NO7; H-K-N-O-S
- OSTI Identifier:
- 1287218
- DOI:
- https://doi.org/10.17188/1287218
Citation Formats
The Materials Project. Materials Data on K3H2S2NO7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1287218.
The Materials Project. Materials Data on K3H2S2NO7 by Materials Project. United States. doi:https://doi.org/10.17188/1287218
The Materials Project. 2020.
"Materials Data on K3H2S2NO7 by Materials Project". United States. doi:https://doi.org/10.17188/1287218. https://www.osti.gov/servlets/purl/1287218. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1287218,
title = {Materials Data on K3H2S2NO7 by Materials Project},
author = {The Materials Project},
abstractNote = {(K3H2S2O7)2N2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two ammonia molecules and one K3H2S2O7 framework. In the K3H2S2O7 framework, there are three inequivalent K1+ sites. In the first 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 2.78–3.02 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.79 Å. There are a spread of K–O bond distances ranging from 2.71–2.91 Å. In the third 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 2.71–3.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms.},
doi = {10.17188/1287218},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 20 00:00:00 EDT 2020},
month = {Mon Jul 20 00:00:00 EDT 2020}
}