U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PdC4S4(IN4)2 by Materials Project
Abstract
PdC4S4(N4I)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two PdC4S4(N4I)2 ribbons oriented in the (-1, 0, 1) direction. Pd2+ is bonded in a distorted octahedral geometry to two equivalent N1- and four S2- atoms. Both Pd–N bond lengths are 2.13 Å. There are two shorter (2.39 Å) and two longer (2.41 Å) Pd–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N1- and one S2- atom. Both C–N bond lengths are 1.37 Å. The C–S bond length is 1.62 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N1- and one S2- atom. There is one shorter (1.32 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.80 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 2.87 Å. In the second N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ atom. In the third N1- site, N1- ismore »
- Publication Date:
- Other Number(s):
- mp-1179989
- 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-I-N-Pd-S; PdC4S4(IN4)2; crystal structure
- OSTI Identifier:
- 1719761
- DOI:
- https://doi.org/10.17188/1719761
Citation Formats
Materials Data on PdC4S4(IN4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1719761.
Materials Data on PdC4S4(IN4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1719761
2020.
"Materials Data on PdC4S4(IN4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1719761. https://www.osti.gov/servlets/purl/1719761. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1719761,
title = {Materials Data on PdC4S4(IN4)2 by Materials Project},
abstractNote = {PdC4S4(N4I)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two PdC4S4(N4I)2 ribbons oriented in the (-1, 0, 1) direction. Pd2+ is bonded in a distorted octahedral geometry to two equivalent N1- and four S2- atoms. Both Pd–N bond lengths are 2.13 Å. There are two shorter (2.39 Å) and two longer (2.41 Å) Pd–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N1- and one S2- atom. Both C–N bond lengths are 1.37 Å. The C–S bond length is 1.62 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N1- and one S2- atom. There is one shorter (1.32 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.80 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 2.87 Å. In the second N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ atom. In the third N1- site, N1- is bonded in a 2-coordinate geometry to one Pd2+, one C4+, and one I1- atom. The N–I bond length is 2.32 Å. In the fourth N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one I1- atom. The N–I bond length is 2.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Pd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Pd2+, one C4+, and one N1- atom. I1- is bonded in a 2-coordinate geometry to two N1- atoms.},
doi = {10.17188/1719761},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}