U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgH8C2S2(NO2)2 by Materials Project
Abstract
MgC2H8S2(NO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MgC2H8S2(NO2)2 clusters. Mg2+ is bonded in an octahedral geometry to two equivalent N3- and four O2- atoms. Both Mg–N bond lengths are 2.11 Å. There are two shorter (2.09 Å) and two longer (2.19 Å) Mg–O bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. N3- is bonded in a linear geometry to one Mg2+ and one C4+ atom. 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 1.00 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-556025
- 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; MgH8C2S2(NO2)2; C-H-Mg-N-O-S
- OSTI Identifier:
- 1183918
- DOI:
- https://doi.org/10.17188/1183918
Citation Formats
The Materials Project. Materials Data on MgH8C2S2(NO2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1183918.
The Materials Project. Materials Data on MgH8C2S2(NO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1183918
The Materials Project. 2020.
"Materials Data on MgH8C2S2(NO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1183918. https://www.osti.gov/servlets/purl/1183918. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1183918,
title = {Materials Data on MgH8C2S2(NO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgC2H8S2(NO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MgC2H8S2(NO2)2 clusters. Mg2+ is bonded in an octahedral geometry to two equivalent N3- and four O2- atoms. Both Mg–N bond lengths are 2.11 Å. There are two shorter (2.09 Å) and two longer (2.19 Å) Mg–O bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. N3- is bonded in a linear geometry to one Mg2+ and one C4+ atom. 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 1.00 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms.},
doi = {10.17188/1183918},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon May 04 00:00:00 EDT 2020},
month = {Mon May 04 00:00:00 EDT 2020}
}