U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KHgH2Cl3O by Materials Project
Abstract
KHgH2OCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both K–O bond lengths are 2.89 Å. There are a spread of K–Cl bond distances ranging from 3.34–3.56 Å. Hg2+ is bonded to six Cl1- atoms to form edge-sharing HgCl6 octahedra. There are a spread of Hg–Cl bond distances ranging from 2.49–3.01 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to 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. O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Hg2+ atom. In the third Cl1- site, Cl1- is bonded to two equivalent K1+ and two equivalent Hg2+more »
- Publication Date:
- Other Number(s):
- mp-1211598
- 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; Cl-H-Hg-K-O; KHgH2Cl3O; crystal structure
- OSTI Identifier:
- 1743815
- DOI:
- https://doi.org/10.17188/1743815
Citation Formats
Materials Data on KHgH2Cl3O by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1743815.
Materials Data on KHgH2Cl3O by Materials Project. United States. doi:https://doi.org/10.17188/1743815
2020.
"Materials Data on KHgH2Cl3O by Materials Project". United States. doi:https://doi.org/10.17188/1743815. https://www.osti.gov/servlets/purl/1743815. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1743815,
title = {Materials Data on KHgH2Cl3O by Materials Project},
abstractNote = {KHgH2OCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both K–O bond lengths are 2.89 Å. There are a spread of K–Cl bond distances ranging from 3.34–3.56 Å. Hg2+ is bonded to six Cl1- atoms to form edge-sharing HgCl6 octahedra. There are a spread of Hg–Cl bond distances ranging from 2.49–3.01 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to 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. O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Hg2+ atom. In the third Cl1- site, Cl1- is bonded to two equivalent K1+ and two equivalent Hg2+ atoms to form distorted corner-sharing ClK2Hg2 trigonal pyramids.},
doi = {10.17188/1743815},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}