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Title: Materials Data on ZnH8(CO2)4 by Materials Project

Abstract

ZnH8(CO3)2(CO)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight formaldehyde molecules and four ZnH8(CO3)2 clusters. In each ZnH8(CO3)2 cluster, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.10 Å) and two longer (2.16 Å) Zn–O bond lengths. C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2-more » is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+1.50+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-698274
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; ZnH8(CO2)4; C-H-O-Zn
OSTI Identifier:
1285308
DOI:
https://doi.org/10.17188/1285308

Citation Formats

The Materials Project. Materials Data on ZnH8(CO2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285308.
The Materials Project. Materials Data on ZnH8(CO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1285308
The Materials Project. 2020. "Materials Data on ZnH8(CO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1285308. https://www.osti.gov/servlets/purl/1285308. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1285308,
title = {Materials Data on ZnH8(CO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnH8(CO3)2(CO)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight formaldehyde molecules and four ZnH8(CO3)2 clusters. In each ZnH8(CO3)2 cluster, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.10 Å) and two longer (2.16 Å) Zn–O bond lengths. C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+1.50+ atom.},
doi = {10.17188/1285308},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}