U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KICl4O by Materials Project
Abstract
KOICl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. There are one shorter (2.84 Å) and one longer (2.93 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.19–3.61 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and one Cl1- atom. The O–Cl bond length is 3.14 Å. I5+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of I–Cl bond distances ranging from 2.45–2.62 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one O2-, and one I5+ atom. In the third Cl1- site, Cl1- is bonded to three equivalent K1+ and one I5+ atom to form a mixture of distorted corner and edge-sharing ClK3I trigonal pyramids. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one I5+ atom.
- Publication Date:
- Other Number(s):
- mp-1192712
- 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-I-K-O; KICl4O; crystal structure
- OSTI Identifier:
- 1722236
- DOI:
- https://doi.org/10.17188/1722236
Citation Formats
Materials Data on KICl4O by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1722236.
Materials Data on KICl4O by Materials Project. United States. doi:https://doi.org/10.17188/1722236
2020.
"Materials Data on KICl4O by Materials Project". United States. doi:https://doi.org/10.17188/1722236. https://www.osti.gov/servlets/purl/1722236. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1722236,
title = {Materials Data on KICl4O by Materials Project},
abstractNote = {KOICl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. There are one shorter (2.84 Å) and one longer (2.93 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.19–3.61 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and one Cl1- atom. The O–Cl bond length is 3.14 Å. I5+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of I–Cl bond distances ranging from 2.45–2.62 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one O2-, and one I5+ atom. In the third Cl1- site, Cl1- is bonded to three equivalent K1+ and one I5+ atom to form a mixture of distorted corner and edge-sharing ClK3I trigonal pyramids. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one I5+ atom.},
doi = {10.17188/1722236},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}