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Title: Materials Data on KCuH3 by Materials Project

Abstract

KCuH3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded to twelve H1- atoms to form a mixture of face and corner-sharing KH12 cuboctahedra. There are a spread of K–H bond distances ranging from 2.74–2.92 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four H1- atoms. There is two shorter (1.57 Å) and two longer (1.73 Å) Cu–H bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four H1- atoms. There is two shorter (1.56 Å) and two longer (1.75 Å) Cu–H bond length. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four H1- atoms. There is two shorter (1.57 Å) and two longer (1.74 Å) Cu–H bond length. There are six inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Cu2+ atom. In the second H1- site, H1- is bonded in a linear geometry to four equivalent K1+ and two Cu2+ atoms. In the third H1- site, H1- is bonded in a distorted single-bond geometrymore » to four equivalent K1+ and one Cu2+ atom. In the fourth H1- site, H1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the fifth H1- site, H1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Cu2+ atom. In the sixth H1- site, H1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Cu2+ atom. The H–Cu bond length is 1.57 Å.« less

Publication Date:
Other Number(s):
mp-1147650
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; KCuH3; Cu-H-K
OSTI Identifier:
1759639
DOI:
https://doi.org/10.17188/1759639

Citation Formats

The Materials Project. Materials Data on KCuH3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759639.
The Materials Project. Materials Data on KCuH3 by Materials Project. United States. doi:https://doi.org/10.17188/1759639
The Materials Project. 2020. "Materials Data on KCuH3 by Materials Project". United States. doi:https://doi.org/10.17188/1759639. https://www.osti.gov/servlets/purl/1759639. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759639,
title = {Materials Data on KCuH3 by Materials Project},
author = {The Materials Project},
abstractNote = {KCuH3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded to twelve H1- atoms to form a mixture of face and corner-sharing KH12 cuboctahedra. There are a spread of K–H bond distances ranging from 2.74–2.92 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four H1- atoms. There is two shorter (1.57 Å) and two longer (1.73 Å) Cu–H bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four H1- atoms. There is two shorter (1.56 Å) and two longer (1.75 Å) Cu–H bond length. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four H1- atoms. There is two shorter (1.57 Å) and two longer (1.74 Å) Cu–H bond length. There are six inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Cu2+ atom. In the second H1- site, H1- is bonded in a linear geometry to four equivalent K1+ and two Cu2+ atoms. In the third H1- site, H1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Cu2+ atom. In the fourth H1- site, H1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the fifth H1- site, H1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Cu2+ atom. In the sixth H1- site, H1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Cu2+ atom. The H–Cu bond length is 1.57 Å.},
doi = {10.17188/1759639},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}