U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2Cu(HCl2)2 by Materials Project
Abstract
K2Cu(HCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.23 Å) and four longer (3.24 Å) K–Cl bond lengths. Cu2+ is bonded in an octahedral geometry to two equivalent H and four Cl1- atoms. Both Cu–H bond lengths are 1.54 Å. There are two shorter (2.26 Å) and two longer (2.47 Å) Cu–Cl bond lengths. H is bonded in a single-bond geometry to one Cu2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded to four equivalent K1+ and one Cu2+ atom to form a mixture of edge and corner-sharing ClK4Cu square pyramids.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1212137
- 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; K2Cu(HCl2)2; Cl-Cu-H-K
- OSTI Identifier:
- 1652903
- DOI:
- https://doi.org/10.17188/1652903
Citation Formats
The Materials Project. Materials Data on K2Cu(HCl2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1652903.
The Materials Project. Materials Data on K2Cu(HCl2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1652903
The Materials Project. 2020.
"Materials Data on K2Cu(HCl2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1652903. https://www.osti.gov/servlets/purl/1652903. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1652903,
title = {Materials Data on K2Cu(HCl2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Cu(HCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.23 Å) and four longer (3.24 Å) K–Cl bond lengths. Cu2+ is bonded in an octahedral geometry to two equivalent H and four Cl1- atoms. Both Cu–H bond lengths are 1.54 Å. There are two shorter (2.26 Å) and two longer (2.47 Å) Cu–Cl bond lengths. H is bonded in a single-bond geometry to one Cu2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded to four equivalent K1+ and one Cu2+ atom to form a mixture of edge and corner-sharing ClK4Cu square pyramids.},
doi = {10.17188/1652903},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}