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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:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1269336
Report Number(s):
mp-556414
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; CsTmSeCl2O3; Cl-Cs-O-Se-Tm

Citation Formats

The Materials Project. Materials Data on CsTmSeCl2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269336.
The Materials Project. Materials Data on CsTmSeCl2O3 by Materials Project. United States. https://doi.org/10.17188/1269336
The Materials Project. Wed . "Materials Data on CsTmSeCl2O3 by Materials Project". United States. https://doi.org/10.17188/1269336. https://www.osti.gov/servlets/purl/1269336.
@article{osti_1269336,
title = {Materials Data on CsTmSeCl2O3 by Materials Project},
author = {The Materials Project},
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},
url = {https://www.osti.gov/biblio/1269336}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}