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Title: Materials Data on ZnH3CNO3 by Materials Project

Abstract

Zn(NH3)(CO3) crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Zn2+ is bonded in a distorted tetrahedral geometry to one N3- and three O2- atoms. The Zn–N bond length is 2.02 Å. There is two shorter (1.97 Å) and one longer (2.02 Å) Zn–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. N3- is bonded in a distorted tetrahedral geometry to one Zn2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the third O2-more » site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C4+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1287460
Report Number(s):
mp-722315
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; ZnH3CNO3; C-H-N-O-Zn

Citation Formats

The Materials Project. Materials Data on ZnH3CNO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287460.
The Materials Project. Materials Data on ZnH3CNO3 by Materials Project. United States. https://doi.org/10.17188/1287460
The Materials Project. 2020. "Materials Data on ZnH3CNO3 by Materials Project". United States. https://doi.org/10.17188/1287460. https://www.osti.gov/servlets/purl/1287460.
@article{osti_1287460,
title = {Materials Data on ZnH3CNO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn(NH3)(CO3) crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Zn2+ is bonded in a distorted tetrahedral geometry to one N3- and three O2- atoms. The Zn–N bond length is 2.02 Å. There is two shorter (1.97 Å) and one longer (2.02 Å) Zn–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. N3- is bonded in a distorted tetrahedral geometry to one Zn2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C4+ atom.},
doi = {10.17188/1287460},
url = {https://www.osti.gov/biblio/1287460}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}