U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CuHS(NO)4 by Materials Project
Abstract
CuHS(NO)4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CuHS(NO)4 clusters. Cu1+ is bonded in a distorted bent 150 degrees geometry to two equivalent N2+, one H1+, and one O2- atom. Both Cu–N bond lengths are 1.95 Å. The Cu–H bond length is 1.51 Å. The Cu–O bond length is 1.84 Å. There are two inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a single-bond geometry to one N2+ atom. The N–N bond length is 1.11 Å. In the second N2+ site, N2+ is bonded in a distorted linear geometry to one Cu1+ and one N2+ atom. H1+ is bonded in a single-bond geometry to one Cu1+ atom. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.47 Å) and one longer (1.56 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1213674
- 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; CuHS(NO)4; Cu-H-N-O-S
- OSTI Identifier:
- 1722164
- DOI:
- https://doi.org/10.17188/1722164
Citation Formats
The Materials Project. Materials Data on CuHS(NO)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1722164.
The Materials Project. Materials Data on CuHS(NO)4 by Materials Project. United States. doi:https://doi.org/10.17188/1722164
The Materials Project. 2020.
"Materials Data on CuHS(NO)4 by Materials Project". United States. doi:https://doi.org/10.17188/1722164. https://www.osti.gov/servlets/purl/1722164. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1722164,
title = {Materials Data on CuHS(NO)4 by Materials Project},
author = {The Materials Project},
abstractNote = {CuHS(NO)4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CuHS(NO)4 clusters. Cu1+ is bonded in a distorted bent 150 degrees geometry to two equivalent N2+, one H1+, and one O2- atom. Both Cu–N bond lengths are 1.95 Å. The Cu–H bond length is 1.51 Å. The Cu–O bond length is 1.84 Å. There are two inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a single-bond geometry to one N2+ atom. The N–N bond length is 1.11 Å. In the second N2+ site, N2+ is bonded in a distorted linear geometry to one Cu1+ and one N2+ atom. H1+ is bonded in a single-bond geometry to one Cu1+ atom. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.47 Å) and one longer (1.56 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1722164},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}