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Title: 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 » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-1208264
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; TlPC4S4(N2O)4; C-N-O-P-S-Tl
OSTI Identifier:
1654483
DOI:
https://doi.org/10.17188/1654483

Citation Formats

The Materials Project. Materials Data on TlPC4S4(N2O)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654483.
The Materials Project. Materials Data on TlPC4S4(N2O)4 by Materials Project. United States. doi:https://doi.org/10.17188/1654483
The Materials Project. 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},
author = {The 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}
}