U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KWCl6 by Materials Project
Abstract
KWCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with four equivalent KCl12 cuboctahedra, corners with two equivalent WCl6 octahedra, edges with four equivalent KCl12 cuboctahedra, edges with two equivalent WCl6 octahedra, and faces with two equivalent WCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of K–Cl bond distances ranging from 3.56–3.70 Å. W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share corners with two equivalent KCl12 cuboctahedra, edges with two equivalent KCl12 cuboctahedra, and faces with two equivalent KCl12 cuboctahedra. All W–Cl bond lengths are 2.34 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one W5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one W5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one W5+ atom.
- Publication Date:
- Other Number(s):
- mp-1211264
- 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-K-W; KWCl6; crystal structure
- OSTI Identifier:
- 1685144
- DOI:
- https://doi.org/10.17188/1685144
Citation Formats
Materials Data on KWCl6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1685144.
Materials Data on KWCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1685144
2020.
"Materials Data on KWCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1685144. https://www.osti.gov/servlets/purl/1685144. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1685144,
title = {Materials Data on KWCl6 by Materials Project},
abstractNote = {KWCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with four equivalent KCl12 cuboctahedra, corners with two equivalent WCl6 octahedra, edges with four equivalent KCl12 cuboctahedra, edges with two equivalent WCl6 octahedra, and faces with two equivalent WCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of K–Cl bond distances ranging from 3.56–3.70 Å. W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share corners with two equivalent KCl12 cuboctahedra, edges with two equivalent KCl12 cuboctahedra, and faces with two equivalent KCl12 cuboctahedra. All W–Cl bond lengths are 2.34 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one W5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one W5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one W5+ atom.},
doi = {10.17188/1685144},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}