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Title: Materials Data on MgH20C4Br2(N4O3)2 by Materials Project

Abstract

MgC4H4(N2O3)2(NH2)4(H2)2(H2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four hydrogen molecules, four molecular hydrogen;hydrobromide molecules, and two MgC4H4(N2O3)2 clusters. In each MgC4H4(N2O3)2 cluster, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.23 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.33 Å. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ atom. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry tomore » 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 bent 120 degrees geometry to one Mg2+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-703426
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; MgH20C4Br2(N4O3)2; Br-C-H-Mg-N-O
OSTI Identifier:
1285626
DOI:
https://doi.org/10.17188/1285626

Citation Formats

The Materials Project. Materials Data on MgH20C4Br2(N4O3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285626.
The Materials Project. Materials Data on MgH20C4Br2(N4O3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1285626
The Materials Project. 2020. "Materials Data on MgH20C4Br2(N4O3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1285626. https://www.osti.gov/servlets/purl/1285626. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1285626,
title = {Materials Data on MgH20C4Br2(N4O3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgC4H4(N2O3)2(NH2)4(H2)2(H2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four hydrogen molecules, four molecular hydrogen;hydrobromide molecules, and two MgC4H4(N2O3)2 clusters. In each MgC4H4(N2O3)2 cluster, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.23 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.33 Å. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ atom. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms.},
doi = {10.17188/1285626},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}