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Title: Materials Data on Tl2PSe3 by Materials Project

Abstract

Tl2PSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.13–3.95 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.90 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.19–3.79 Å. In the fourth Tl1+ site, Tl1+ is bonded to six Se2- atoms to form distorted edge-sharing TlSe6 pentagonal pyramids. There are a spread of Tl–Se bond distances ranging from 3.23–3.49 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.21 Å) and two longer (2.22 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.23 Å. Theremore » are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Tl1+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to six Tl1+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Tl1+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Tl1+ and one P4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-28394
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; Tl2PSe3; P-Se-Tl
OSTI Identifier:
1202514
DOI:
https://doi.org/10.17188/1202514

Citation Formats

The Materials Project. Materials Data on Tl2PSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202514.
The Materials Project. Materials Data on Tl2PSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1202514
The Materials Project. 2020. "Materials Data on Tl2PSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1202514. https://www.osti.gov/servlets/purl/1202514. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1202514,
title = {Materials Data on Tl2PSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl2PSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.13–3.95 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.90 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.19–3.79 Å. In the fourth Tl1+ site, Tl1+ is bonded to six Se2- atoms to form distorted edge-sharing TlSe6 pentagonal pyramids. There are a spread of Tl–Se bond distances ranging from 3.23–3.49 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.21 Å) and two longer (2.22 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.23 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Tl1+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to six Tl1+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Tl1+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Tl1+ and one P4+ atom.},
doi = {10.17188/1202514},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}