U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TlPC4S4(N2O)4 by Materials Project
Abstract
TlC4(N2S)4PO4 crystallizes in the orthorhombic Cccm space group. The structure is one-dimensional and consists of four phosphoric acid molecules and two TlC4(N2S)4 ribbons oriented in the (0, 0, 1) direction. In each TlC4(N2S)4 ribbon, Tl3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.03 Å) and four longer (3.05 Å) Tl–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two equivalent N1- and one S2- atom. Both C–N bond lengths are 1.31 Å. The C–S bond length is 1.83 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two equivalent N1- and one S2- atom. Both C–N bond lengths are 1.31 Å. The C–S bond length is 1.84 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 3.35 Å. In the second N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bondedmore »
- Publication Date:
- Other Number(s):
- mp-1208264
- 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-N-O-P-S-Tl; TlPC4S4(N2O)4; crystal structure
- OSTI Identifier:
- 1654483
- DOI:
- https://doi.org/10.17188/1654483
Citation Formats
Materials Data on TlPC4S4(N2O)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1654483.
Materials Data on TlPC4S4(N2O)4 by Materials Project. United States. doi:https://doi.org/10.17188/1654483
2020.
"Materials Data on TlPC4S4(N2O)4 by Materials Project". United States. doi:https://doi.org/10.17188/1654483. https://www.osti.gov/servlets/purl/1654483. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1654483,
title = {Materials Data on TlPC4S4(N2O)4 by Materials Project},
abstractNote = {TlC4(N2S)4PO4 crystallizes in the orthorhombic Cccm space group. The structure is one-dimensional and consists of four phosphoric acid molecules and two TlC4(N2S)4 ribbons oriented in the (0, 0, 1) direction. In each TlC4(N2S)4 ribbon, Tl3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.03 Å) and four longer (3.05 Å) Tl–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two equivalent N1- and one S2- atom. Both C–N bond lengths are 1.31 Å. The C–S bond length is 1.83 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two equivalent N1- and one S2- atom. Both C–N bond lengths are 1.31 Å. The C–S bond length is 1.84 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 3.35 Å. In the second N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Tl3+ and one C4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Tl3+, one C4+, and two equivalent N1- atoms.},
doi = {10.17188/1654483},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}