DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Sm2TlI5 by Materials Project

Abstract

Sm2TlI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sm–I bond distances ranging from 3.20–3.42 Å. In the second Sm2+ site, Sm2+ is bonded to seven I1- atoms to form distorted edge-sharing SmI7 pentagonal bipyramids. There are a spread of Sm–I bond distances ranging from 3.18–3.35 Å. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.48–3.96 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Sm2+ and two equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing ISm2Tl2 tetrahedra. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the fifth I1- site, I1-more » is bonded to four Sm2+ atoms to form distorted ISm4 tetrahedra that share corners with six ISm2Tl2 tetrahedra and an edgeedge with one ISm4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1209030
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; Sm2TlI5; I-Sm-Tl
OSTI Identifier:
1751214
DOI:
https://doi.org/10.17188/1751214

Citation Formats

The Materials Project. Materials Data on Sm2TlI5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751214.
The Materials Project. Materials Data on Sm2TlI5 by Materials Project. United States. doi:https://doi.org/10.17188/1751214
The Materials Project. 2020. "Materials Data on Sm2TlI5 by Materials Project". United States. doi:https://doi.org/10.17188/1751214. https://www.osti.gov/servlets/purl/1751214. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1751214,
title = {Materials Data on Sm2TlI5 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm2TlI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sm–I bond distances ranging from 3.20–3.42 Å. In the second Sm2+ site, Sm2+ is bonded to seven I1- atoms to form distorted edge-sharing SmI7 pentagonal bipyramids. There are a spread of Sm–I bond distances ranging from 3.18–3.35 Å. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.48–3.96 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Sm2+ and two equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing ISm2Tl2 tetrahedra. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the fifth I1- site, I1- is bonded to four Sm2+ atoms to form distorted ISm4 tetrahedra that share corners with six ISm2Tl2 tetrahedra and an edgeedge with one ISm4 tetrahedra.},
doi = {10.17188/1751214},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}