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Title: Materials Data on K2Cu(Cl2O)2 by Materials Project

Abstract

K2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight Cl atoms. There are four shorter (3.28 Å) and four longer (3.29 Å) K–Cl bond lengths. Cu is bonded in a 6-coordinate geometry to two O and four Cl atoms. Both Cu–O bond lengths are 1.75 Å. There are two shorter (2.22 Å) and two longer (2.87 Å) Cu–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a single-bond geometry to one Cu atom. The O–Cu bond length is 1.75 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent K and one Cu atom to form a mixture of distorted corner, edge, and face-sharing ClK4Cu square pyramids. In the second Cl site, Cl is bonded to four equivalent K and one Cu atom to form a mixture of corner, edge, and face-sharing ClK4Cu square pyramids.

Publication Date:
Other Number(s):
mp-1212035
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; K2Cu(Cl2O)2; Cl-Cu-K-O
OSTI Identifier:
1707493
DOI:
https://doi.org/10.17188/1707493

Citation Formats

The Materials Project. Materials Data on K2Cu(Cl2O)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707493.
The Materials Project. Materials Data on K2Cu(Cl2O)2 by Materials Project. United States. doi:https://doi.org/10.17188/1707493
The Materials Project. 2020. "Materials Data on K2Cu(Cl2O)2 by Materials Project". United States. doi:https://doi.org/10.17188/1707493. https://www.osti.gov/servlets/purl/1707493. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1707493,
title = {Materials Data on K2Cu(Cl2O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight Cl atoms. There are four shorter (3.28 Å) and four longer (3.29 Å) K–Cl bond lengths. Cu is bonded in a 6-coordinate geometry to two O and four Cl atoms. Both Cu–O bond lengths are 1.75 Å. There are two shorter (2.22 Å) and two longer (2.87 Å) Cu–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a single-bond geometry to one Cu atom. The O–Cu bond length is 1.75 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent K and one Cu atom to form a mixture of distorted corner, edge, and face-sharing ClK4Cu square pyramids. In the second Cl site, Cl is bonded to four equivalent K and one Cu atom to form a mixture of corner, edge, and face-sharing ClK4Cu square pyramids.},
doi = {10.17188/1707493},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}