U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZnHg2H14C4N6O13 by Materials Project
Abstract
Hg2ZnC4H12(NO2)6H2O crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four water molecules and four Hg2ZnC4H12(NO2)6 ribbons oriented in the (0, 1, 0) direction. In each Hg2ZnC4H12(NO2)6 ribbon, Hg2+ is bonded in a 6-coordinate geometry to two C4+ and four O2- atoms. Both Hg–C bond lengths are 2.06 Å. There are a spread of Hg–O bond distances ranging from 2.73–3.02 Å. Zn2+ is bonded in an octahedral geometry to two equivalent N+1.67- and four O2- atoms. Both Zn–N bond lengths are 2.12 Å. There are two shorter (2.14 Å) and two longer (2.16 Å) Zn–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one Hg2+ and one N+1.67- atom. The C–N bond length is 1.16 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one Hg2+ and one N+1.67- atom. The C–N bond length is 1.17 Å. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the second N+1.67- site,more »
- Publication Date:
- Other Number(s):
- mp-540575
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; C-H-Hg-N-O-Zn; ZnHg2H14C4N6O13; crystal structure
- OSTI Identifier:
- 1264401
- DOI:
- https://doi.org/10.17188/1264401
Citation Formats
Materials Data on ZnHg2H14C4N6O13 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264401.
Materials Data on ZnHg2H14C4N6O13 by Materials Project. United States. doi:https://doi.org/10.17188/1264401
2020.
"Materials Data on ZnHg2H14C4N6O13 by Materials Project". United States. doi:https://doi.org/10.17188/1264401. https://www.osti.gov/servlets/purl/1264401. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1264401,
title = {Materials Data on ZnHg2H14C4N6O13 by Materials Project},
abstractNote = {Hg2ZnC4H12(NO2)6H2O crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four water molecules and four Hg2ZnC4H12(NO2)6 ribbons oriented in the (0, 1, 0) direction. In each Hg2ZnC4H12(NO2)6 ribbon, Hg2+ is bonded in a 6-coordinate geometry to two C4+ and four O2- atoms. Both Hg–C bond lengths are 2.06 Å. There are a spread of Hg–O bond distances ranging from 2.73–3.02 Å. Zn2+ is bonded in an octahedral geometry to two equivalent N+1.67- and four O2- atoms. Both Zn–N bond lengths are 2.12 Å. There are two shorter (2.14 Å) and two longer (2.16 Å) Zn–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one Hg2+ and one N+1.67- atom. The C–N bond length is 1.16 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one Hg2+ and one N+1.67- atom. The C–N bond length is 1.17 Å. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the second N+1.67- site, N+1.67- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the third N+1.67- site, N+1.67- is bonded in a single-bond geometry to one C4+ atom. There are six 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 0.97 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 1.00 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N+1.67- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Hg2+, one Zn2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Hg2+, one Zn2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Hg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom.},
doi = {10.17188/1264401},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}