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Title: Materials Data on CuH6CN2O3 by Materials Project

Abstract

Cu(NH3)2CO3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Cu(NH3)2CO3 ribbons oriented in the (0, 0, 1) direction. Cu2+ is bonded in a distorted square pyramidal geometry to two N3- and three O2- atoms. There are one shorter (2.01 Å) and one longer (2.03 Å) Cu–N bond lengths. There are a spread of Cu–O bond distances ranging from 2.00–2.49 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.more » In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Cu2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one C4+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Cu2+ and one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-24362
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; CuH6CN2O3; C-Cu-H-N-O
OSTI Identifier:
1200055
DOI:
https://doi.org/10.17188/1200055

Citation Formats

The Materials Project. Materials Data on CuH6CN2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200055.
The Materials Project. Materials Data on CuH6CN2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1200055
The Materials Project. 2020. "Materials Data on CuH6CN2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1200055. https://www.osti.gov/servlets/purl/1200055. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1200055,
title = {Materials Data on CuH6CN2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu(NH3)2CO3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Cu(NH3)2CO3 ribbons oriented in the (0, 0, 1) direction. Cu2+ is bonded in a distorted square pyramidal geometry to two N3- and three O2- atoms. There are one shorter (2.01 Å) and one longer (2.03 Å) Cu–N bond lengths. There are a spread of Cu–O bond distances ranging from 2.00–2.49 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Cu2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one C4+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Cu2+ and one C4+ atom.},
doi = {10.17188/1200055},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}