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Title: Materials Data on Cu4H3C2N5 by Materials Project

Abstract

Cu4C2N5H3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted linear geometry to three N3- atoms. There are two shorter (1.91 Å) and one longer (2.58 Å) Cu–N bond lengths. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.95 Å) Cu–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.29 Å) C–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one Cu1+ and three equivalent H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to three equivalent Cu1+ and one C4+ atom to form distorted corner-sharing NCu3Cmore » tetrahedra. In the third N3- site, N3- is bonded in a single-bond geometry to three equivalent Cu1+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C4+ atom. In the fifth N3- site, N3- is bonded to three equivalent Cu1+ and one C4+ atom to form distorted corner-sharing NCu3C tetrahedra. H1+ is bonded in a single-bond geometry to one N3- atom.« less

Publication Date:
Other Number(s):
mp-601817
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; Cu4H3C2N5; C-Cu-H-N
OSTI Identifier:
1272759
DOI:
10.17188/1272759

Citation Formats

The Materials Project. Materials Data on Cu4H3C2N5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272759.
The Materials Project. Materials Data on Cu4H3C2N5 by Materials Project. United States. doi:10.17188/1272759.
The Materials Project. 2020. "Materials Data on Cu4H3C2N5 by Materials Project". United States. doi:10.17188/1272759. https://www.osti.gov/servlets/purl/1272759. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1272759,
title = {Materials Data on Cu4H3C2N5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu4C2N5H3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted linear geometry to three N3- atoms. There are two shorter (1.91 Å) and one longer (2.58 Å) Cu–N bond lengths. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.95 Å) Cu–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.29 Å) C–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one Cu1+ and three equivalent H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to three equivalent Cu1+ and one C4+ atom to form distorted corner-sharing NCu3C tetrahedra. In the third N3- site, N3- is bonded in a single-bond geometry to three equivalent Cu1+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C4+ atom. In the fifth N3- site, N3- is bonded to three equivalent Cu1+ and one C4+ atom to form distorted corner-sharing NCu3C tetrahedra. H1+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1272759},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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