U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2ZnC4S4N4O3 by Materials Project
Abstract
K2ZnC4N4S4O3 crystallizes in the orthorhombic P2_12_12 space group. The structure is two-dimensional and consists of two K2ZnC4N4S4O3 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. There are one shorter (2.73 Å) and one longer (2.91 Å) K–O bond lengths. Zn2+ is bonded in a tetrahedral geometry to four N+1.50- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Zn–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.50- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.68 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.50- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. There are two inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the second N+1.50- site, N+1.50- is bonded in a linear geometry to one Zn2+ and one C4+ atom. There are two inequivalent S2- sites.more »
- Publication Date:
- Other Number(s):
- mp-1197540
- 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-K-N-O-S-Zn; K2ZnC4S4N4O3; crystal structure
- OSTI Identifier:
- 1699613
- DOI:
- https://doi.org/10.17188/1699613
Citation Formats
Materials Data on K2ZnC4S4N4O3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1699613.
Materials Data on K2ZnC4S4N4O3 by Materials Project. United States. doi:https://doi.org/10.17188/1699613
2019.
"Materials Data on K2ZnC4S4N4O3 by Materials Project". United States. doi:https://doi.org/10.17188/1699613. https://www.osti.gov/servlets/purl/1699613. Pub date:Fri Jan 11 23:00:00 EST 2019
@article{osti_1699613,
title = {Materials Data on K2ZnC4S4N4O3 by Materials Project},
abstractNote = {K2ZnC4N4S4O3 crystallizes in the orthorhombic P2_12_12 space group. The structure is two-dimensional and consists of two K2ZnC4N4S4O3 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. There are one shorter (2.73 Å) and one longer (2.91 Å) K–O bond lengths. Zn2+ is bonded in a tetrahedral geometry to four N+1.50- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Zn–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.50- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.68 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.50- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. There are two inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the second N+1.50- site, N+1.50- is bonded in a linear geometry to one Zn2+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one O2- atom. The S–O bond length is 1.57 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one C4+ and one O2- atom. The S–O bond length is 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent S2- atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one S2- atom.},
doi = {10.17188/1699613},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}