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Title: Materials Data on SmSeClO3 by Materials Project

Abstract

SmSeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing SmCl2O5 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.28–2.45 Å. There are one shorter (2.81 Å) and one longer (2.82 Å) Sm–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Se4+ atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent Sm3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554063
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; SmSeClO3; Cl-O-Se-Sm
OSTI Identifier:
1267718
DOI:
10.17188/1267718

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SmSeClO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267718.
Persson, Kristin, & Project, Materials. Materials Data on SmSeClO3 by Materials Project. United States. doi:10.17188/1267718.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SmSeClO3 by Materials Project". United States. doi:10.17188/1267718. https://www.osti.gov/servlets/purl/1267718. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1267718,
title = {Materials Data on SmSeClO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {SmSeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing SmCl2O5 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.28–2.45 Å. There are one shorter (2.81 Å) and one longer (2.82 Å) Sm–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Se4+ atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent Sm3+ atoms.},
doi = {10.17188/1267718},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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