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Title: Materials Data on CuH3C2NO4 by Materials Project

Abstract

CuC2NH3O4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CuC2NH3O4 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing CuNO5 octahedra. The corner-sharing octahedral tilt angles are 57°. The Cu–N bond length is 1.99 Å. There are a spread of Cu–O bond distances ranging from 2.00–2.58 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are three 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 themore » third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-556951
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; CuH3C2NO4; C-Cu-H-N-O
OSTI Identifier:
1183911
DOI:
https://doi.org/10.17188/1183911

Citation Formats

The Materials Project. Materials Data on CuH3C2NO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1183911.
The Materials Project. Materials Data on CuH3C2NO4 by Materials Project. United States. doi:https://doi.org/10.17188/1183911
The Materials Project. 2020. "Materials Data on CuH3C2NO4 by Materials Project". United States. doi:https://doi.org/10.17188/1183911. https://www.osti.gov/servlets/purl/1183911. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1183911,
title = {Materials Data on CuH3C2NO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CuC2NH3O4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CuC2NH3O4 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing CuNO5 octahedra. The corner-sharing octahedral tilt angles are 57°. The Cu–N bond length is 1.99 Å. There are a spread of Cu–O bond distances ranging from 2.00–2.58 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are three 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C3+ atom.},
doi = {10.17188/1183911},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}