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Title: Materials Data on Cs2Ce10Os2I17 by Materials Project

Abstract

Cs2Ce10Os2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form CsI12 cuboctahedra that share corners with fourteen CeOs2I4 octahedra, edges with two equivalent CsI12 cuboctahedra, a faceface with one CsI12 cuboctahedra, and faces with six CeOsI5 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Cs–I bond distances ranging from 4.15–4.48 Å. There are four inequivalent Ce sites. In the first Ce site, Ce is bonded to one Os and five I atoms to form distorted CeOsI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with five CeOs2I4 octahedra, edges with five CeOs2I4 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–10°. The Ce–Os bond length is 2.78 Å. There are a spread of Ce–I bond distances ranging from 3.22–3.41 Å. In the second Ce site, Ce is bonded to one Os and five I atoms to form distorted CeOsI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with four CeOs2I4 octahedra, edges with five CeOs2I4 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. Themore » Ce–Os bond length is 2.72 Å. There are a spread of Ce–I bond distances ranging from 3.20–3.40 Å. In the third Ce site, Ce is bonded to one Os and five I atoms to form distorted CeOsI5 octahedra that share corners with three equivalent CsI12 cuboctahedra, corners with two CeOsI5 octahedra, edges with six CeOs2I4 octahedra, and a faceface with one CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. The Ce–Os bond length is 2.79 Å. There are a spread of Ce–I bond distances ranging from 3.18–3.42 Å. In the fourth Ce site, Ce is bonded to two equivalent Os and four I atoms to form CeOs2I4 octahedra that share corners with four equivalent CsI12 cuboctahedra, corners with three CeOs2I4 octahedra, and edges with eight CeOs2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.81 Å) and one longer (2.90 Å) Ce–Os bond lengths. There are a spread of Ce–I bond distances ranging from 3.29–3.46 Å. Os is bonded to six Ce atoms to form edge-sharing OsCe6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to two equivalent Cs and three Ce atoms. In the second I site, I is bonded in a 5-coordinate geometry to two equivalent Cs and three Ce atoms. In the third I site, I is bonded in a distorted square co-planar geometry to four Ce atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Ce atoms. In the fifth I site, I is bonded in a 4-coordinate geometry to two equivalent Cs and two Ce atoms. In the sixth I site, I is bonded in a 4-coordinate geometry to one Cs and three Ce atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-623165
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; Cs2Ce10Os2I17; Ce-Cs-I-Os
OSTI Identifier:
1278198
DOI:
10.17188/1278198

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs2Ce10Os2I17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278198.
Persson, Kristin, & Project, Materials. Materials Data on Cs2Ce10Os2I17 by Materials Project. United States. doi:10.17188/1278198.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs2Ce10Os2I17 by Materials Project". United States. doi:10.17188/1278198. https://www.osti.gov/servlets/purl/1278198. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1278198,
title = {Materials Data on Cs2Ce10Os2I17 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs2Ce10Os2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form CsI12 cuboctahedra that share corners with fourteen CeOs2I4 octahedra, edges with two equivalent CsI12 cuboctahedra, a faceface with one CsI12 cuboctahedra, and faces with six CeOsI5 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Cs–I bond distances ranging from 4.15–4.48 Å. There are four inequivalent Ce sites. In the first Ce site, Ce is bonded to one Os and five I atoms to form distorted CeOsI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with five CeOs2I4 octahedra, edges with five CeOs2I4 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–10°. The Ce–Os bond length is 2.78 Å. There are a spread of Ce–I bond distances ranging from 3.22–3.41 Å. In the second Ce site, Ce is bonded to one Os and five I atoms to form distorted CeOsI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with four CeOs2I4 octahedra, edges with five CeOs2I4 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Ce–Os bond length is 2.72 Å. There are a spread of Ce–I bond distances ranging from 3.20–3.40 Å. In the third Ce site, Ce is bonded to one Os and five I atoms to form distorted CeOsI5 octahedra that share corners with three equivalent CsI12 cuboctahedra, corners with two CeOsI5 octahedra, edges with six CeOs2I4 octahedra, and a faceface with one CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. The Ce–Os bond length is 2.79 Å. There are a spread of Ce–I bond distances ranging from 3.18–3.42 Å. In the fourth Ce site, Ce is bonded to two equivalent Os and four I atoms to form CeOs2I4 octahedra that share corners with four equivalent CsI12 cuboctahedra, corners with three CeOs2I4 octahedra, and edges with eight CeOs2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.81 Å) and one longer (2.90 Å) Ce–Os bond lengths. There are a spread of Ce–I bond distances ranging from 3.29–3.46 Å. Os is bonded to six Ce atoms to form edge-sharing OsCe6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to two equivalent Cs and three Ce atoms. In the second I site, I is bonded in a 5-coordinate geometry to two equivalent Cs and three Ce atoms. In the third I site, I is bonded in a distorted square co-planar geometry to four Ce atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Ce atoms. In the fifth I site, I is bonded in a 4-coordinate geometry to two equivalent Cs and two Ce atoms. In the sixth I site, I is bonded in a 4-coordinate geometry to one Cs and three Ce atoms.},
doi = {10.17188/1278198},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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