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Title: Materials Data on CsTmSeCl2O3 by Materials Project

Abstract

CsTmSeO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to one O2- and six Cl1- atoms. The Cs–O bond length is 3.25 Å. There are a spread of Cs–Cl bond distances ranging from 3.40–3.92 Å. Tm3+ is bonded to five O2- and two Cl1- atoms to form edge-sharing TmCl2O5 pentagonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.27–2.40 Å. There are one shorter (2.62 Å) and one longer (2.63 Å) Tm–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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Tm3+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to threemore » equivalent Cs1+ and one Tm3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Tm3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556414
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; CsTmSeCl2O3; Cl-Cs-O-Se-Tm
OSTI Identifier:
1269336
DOI:
10.17188/1269336

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsTmSeCl2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269336.
Persson, Kristin, & Project, Materials. Materials Data on CsTmSeCl2O3 by Materials Project. United States. doi:10.17188/1269336.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CsTmSeCl2O3 by Materials Project". United States. doi:10.17188/1269336. https://www.osti.gov/servlets/purl/1269336. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269336,
title = {Materials Data on CsTmSeCl2O3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CsTmSeO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to one O2- and six Cl1- atoms. The Cs–O bond length is 3.25 Å. There are a spread of Cs–Cl bond distances ranging from 3.40–3.92 Å. Tm3+ is bonded to five O2- and two Cl1- atoms to form edge-sharing TmCl2O5 pentagonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.27–2.40 Å. There are one shorter (2.62 Å) and one longer (2.63 Å) Tm–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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Tm3+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Tm3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Tm3+ atom.},
doi = {10.17188/1269336},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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