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Title: Materials Data on Pr7FeI12 by Materials Project

Abstract

Pr7FeI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Pr–Fe bond length is 2.77 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.51 Å. In the second Pr site, Pr is bonded to six equivalent I atoms to form edge-sharing PrI6 octahedra. All Pr–I bond lengths are 3.18 Å. Fe is bonded in an octahedral geometry to six equivalent Pr atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three equivalent Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Pr atoms.

Publication Date:
Other Number(s):
mp-638650
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; Pr7FeI12; Fe-I-Pr
OSTI Identifier:
1279794
DOI:
https://doi.org/10.17188/1279794

Citation Formats

The Materials Project. Materials Data on Pr7FeI12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279794.
The Materials Project. Materials Data on Pr7FeI12 by Materials Project. United States. doi:https://doi.org/10.17188/1279794
The Materials Project. 2020. "Materials Data on Pr7FeI12 by Materials Project". United States. doi:https://doi.org/10.17188/1279794. https://www.osti.gov/servlets/purl/1279794. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1279794,
title = {Materials Data on Pr7FeI12 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr7FeI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Pr–Fe bond length is 2.77 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.51 Å. In the second Pr site, Pr is bonded to six equivalent I atoms to form edge-sharing PrI6 octahedra. All Pr–I bond lengths are 3.18 Å. Fe is bonded in an octahedral geometry to six equivalent Pr atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three equivalent Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Pr atoms.},
doi = {10.17188/1279794},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}