U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cu7H9(SN)4 by Materials Project
Abstract
N4H9Cu7S4 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of six ammonia molecules; two ammonia molecules; and one Cu7S4 sheet oriented in the (0, 0, 1) direction. In the Cu7S4 sheet, there are seven inequivalent Cu+1.57+ sites. In the first Cu+1.57+ site, Cu+1.57+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.48 Å. In the second Cu+1.57+ site, Cu+1.57+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.44 Å. In the third Cu+1.57+ site, Cu+1.57+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.48 Å. In the fourth Cu+1.57+ site, Cu+1.57+ is bonded in a bent 150 degrees geometry to two S2- atoms. There are one shorter (2.23 Å) and one longer (2.26 Å) Cu–S bond lengths. In the fifth Cu+1.57+ site, Cu+1.57+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both Cu–S bond lengths are 2.23 Å. In the sixth Cu+1.57+ site, Cu+1.57+ is bonded in a distorted bent 150more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1229304
- 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; Cu7H9(SN)4; Cu-H-N-S
- OSTI Identifier:
- 1717664
- DOI:
- https://doi.org/10.17188/1717664
Citation Formats
The Materials Project. Materials Data on Cu7H9(SN)4 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1717664.
The Materials Project. Materials Data on Cu7H9(SN)4 by Materials Project. United States. doi:https://doi.org/10.17188/1717664
The Materials Project. 2019.
"Materials Data on Cu7H9(SN)4 by Materials Project". United States. doi:https://doi.org/10.17188/1717664. https://www.osti.gov/servlets/purl/1717664. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1717664,
title = {Materials Data on Cu7H9(SN)4 by Materials Project},
author = {The Materials Project},
abstractNote = {N4H9Cu7S4 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of six ammonia molecules; two ammonia molecules; and one Cu7S4 sheet oriented in the (0, 0, 1) direction. In the Cu7S4 sheet, there are seven inequivalent Cu+1.57+ sites. In the first Cu+1.57+ site, Cu+1.57+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.48 Å. In the second Cu+1.57+ site, Cu+1.57+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.44 Å. In the third Cu+1.57+ site, Cu+1.57+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.48 Å. In the fourth Cu+1.57+ site, Cu+1.57+ is bonded in a bent 150 degrees geometry to two S2- atoms. There are one shorter (2.23 Å) and one longer (2.26 Å) Cu–S bond lengths. In the fifth Cu+1.57+ site, Cu+1.57+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both Cu–S bond lengths are 2.23 Å. In the sixth Cu+1.57+ site, Cu+1.57+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) Cu–S bond lengths. In the seventh Cu+1.57+ site, Cu+1.57+ is bonded in a bent 150 degrees geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.28 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Cu+1.57+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Cu+1.57+ atoms. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to four Cu+1.57+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Cu+1.57+ atoms.},
doi = {10.17188/1717664},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun Jan 13 00:00:00 EST 2019},
month = {Sun Jan 13 00:00:00 EST 2019}
}