U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TlSbAs2PbS6 by Materials Project
Abstract
TlPbSbAs2S6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.29–3.98 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.55 Å. Sb1- is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.54 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.32 Å) As–S bond lengths. In the second As5+ site, As5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.36 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one As5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+, one Sb1-, and one As5+ atom. In the third S2- site, S2- ismore »
- Publication Date:
- Other Number(s):
- mp-1208201
- 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; As-Pb-S-Sb-Tl; TlSbAs2PbS6; crystal structure
- OSTI Identifier:
- 1698530
- DOI:
- https://doi.org/10.17188/1698530
Citation Formats
Materials Data on TlSbAs2PbS6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1698530.
Materials Data on TlSbAs2PbS6 by Materials Project. United States. doi:https://doi.org/10.17188/1698530
2020.
"Materials Data on TlSbAs2PbS6 by Materials Project". United States. doi:https://doi.org/10.17188/1698530. https://www.osti.gov/servlets/purl/1698530. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1698530,
title = {Materials Data on TlSbAs2PbS6 by Materials Project},
abstractNote = {TlPbSbAs2S6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.29–3.98 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.55 Å. Sb1- is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.54 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.32 Å) As–S bond lengths. In the second As5+ site, As5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.36 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one As5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+, one Sb1-, and one As5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Tl1+ and two As5+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Tl1+ and two equivalent Sb1- atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two equivalent Pb2+, and one As5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two equivalent Pb2+, and one As5+ atom.},
doi = {10.17188/1698530},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}