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Title: Materials Data on SmTl(PSe3)2 by Materials Project

Abstract

SmTl(PSe3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 3.06–3.19 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.30–3.85 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 a spread of P–Se bond distances ranging from 2.16–2.26 Å. 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 2.20–2.24 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Sm3+, two equivalent Tl1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sm3+, two equivalent Tl1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one P4+ atom. In the fourth Se2- site, Se2- is bondedmore » in a 3-coordinate geometry to two equivalent Sm3+, one Tl1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sm3+, one Tl1+, and one P4+ atom.« less

Publication Date:
Other Number(s):
mp-1105449
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; SmTl(PSe3)2; P-Se-Sm-Tl
OSTI Identifier:
1651848
DOI:
https://doi.org/10.17188/1651848

Citation Formats

The Materials Project. Materials Data on SmTl(PSe3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651848.
The Materials Project. Materials Data on SmTl(PSe3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1651848
The Materials Project. 2020. "Materials Data on SmTl(PSe3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1651848. https://www.osti.gov/servlets/purl/1651848. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1651848,
title = {Materials Data on SmTl(PSe3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SmTl(PSe3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 3.06–3.19 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.30–3.85 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 a spread of P–Se bond distances ranging from 2.16–2.26 Å. 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 2.20–2.24 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Sm3+, two equivalent Tl1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sm3+, two equivalent Tl1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sm3+, one Tl1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sm3+, one Tl1+, and one P4+ atom.},
doi = {10.17188/1651848},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}