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Title: Materials Data on KCu2H20N3(Cl2O)4 by Materials Project

Abstract

KCu2H8(OCl2)4(NH4)3 crystallizes in the tetragonal P-4 space group. The structure is two-dimensional and consists of three ammonium molecules and one KCu2H8(OCl2)4 sheet oriented in the (0, 0, 1) direction. In the KCu2H8(OCl2)4 sheet, K1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.34 Å) and four longer (3.42 Å) K–Cl bond lengths. Cu2+ is bonded in a distorted square co-planar geometry to two O2- and two equivalent Cl1- atoms. Both Cu–O bond lengths are 1.97 Å. Both Cu–Cl bond lengths are 2.27 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In themore » first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Cu2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-42805
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KCu2H20N3(Cl2O)4; Cl-Cu-H-K-N-O
OSTI Identifier:
1208030
DOI:
10.17188/1208030

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KCu2H20N3(Cl2O)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208030.
Persson, Kristin, & Project, Materials. Materials Data on KCu2H20N3(Cl2O)4 by Materials Project. United States. doi:10.17188/1208030.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KCu2H20N3(Cl2O)4 by Materials Project". United States. doi:10.17188/1208030. https://www.osti.gov/servlets/purl/1208030. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1208030,
title = {Materials Data on KCu2H20N3(Cl2O)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KCu2H8(OCl2)4(NH4)3 crystallizes in the tetragonal P-4 space group. The structure is two-dimensional and consists of three ammonium molecules and one KCu2H8(OCl2)4 sheet oriented in the (0, 0, 1) direction. In the KCu2H8(OCl2)4 sheet, K1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.34 Å) and four longer (3.42 Å) K–Cl bond lengths. Cu2+ is bonded in a distorted square co-planar geometry to two O2- and two equivalent Cl1- atoms. Both Cu–O bond lengths are 1.97 Å. Both Cu–Cl bond lengths are 2.27 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. In the second O2- site, 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 4-coordinate geometry to one K1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Cu2+ atom.},
doi = {10.17188/1208030},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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