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Title: Materials Data on K2CuH4(Cl2O)2 by Materials Project

Abstract

K2CuH4(OCl2)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. All K–Cl bond lengths are 3.32 Å. Cu2+ is bonded in a distorted octahedral geometry to two equivalent O2- and four Cl1- atoms. Both Cu–O bond lengths are 1.96 Å. There are two shorter (2.31 Å) and two longer (2.96 Å) Cu–Cl bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to four equivalent K1+ and one Cu2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-696384
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; K2CuH4(Cl2O)2; Cl-Cu-H-K-O
OSTI Identifier:
1284994
DOI:
https://doi.org/10.17188/1284994

Citation Formats

The Materials Project. Materials Data on K2CuH4(Cl2O)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284994.
The Materials Project. Materials Data on K2CuH4(Cl2O)2 by Materials Project. United States. doi:https://doi.org/10.17188/1284994
The Materials Project. 2020. "Materials Data on K2CuH4(Cl2O)2 by Materials Project". United States. doi:https://doi.org/10.17188/1284994. https://www.osti.gov/servlets/purl/1284994. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1284994,
title = {Materials Data on K2CuH4(Cl2O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2CuH4(OCl2)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. All K–Cl bond lengths are 3.32 Å. Cu2+ is bonded in a distorted octahedral geometry to two equivalent O2- and four Cl1- atoms. Both Cu–O bond lengths are 1.96 Å. There are two shorter (2.31 Å) and two longer (2.96 Å) Cu–Cl bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to four equivalent K1+ and one Cu2+ atom.},
doi = {10.17188/1284994},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}