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Title: Materials Data on Pr12Fe2I17 by Materials Project

Abstract

Pr12I17Fe2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six 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 1–14°. The Pr–Fe bond length is 2.78 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.48 Å. In the second Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. The Pr–Fe bond length is 2.78 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.52 Å. In the third 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 2–14°. The Pr–Fe bond length is 2.71 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.57 Å. In the fourth Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharingmore » PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. The Pr–Fe bond length is 2.77 Å. There are a spread of Pr–I bond distances ranging from 3.26–3.46 Å. In the fifth 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 0–9°. The Pr–Fe bond length is 2.77 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.53 Å. In the sixth 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 0–14°. The Pr–Fe bond length is 2.70 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.59 Å. Fe is bonded in an octahedral geometry to six Pr atoms. There are nine inequivalent I sites. In the first I site, I is bonded in a rectangular see-saw-like geometry to four Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the fifth I site, I is bonded in a rectangular see-saw-like geometry to four Pr atoms. In the sixth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the seventh I site, I is bonded in a distorted rectangular see-saw-like geometry to four Pr atoms. In the eighth I site, I is bonded in a rectangular see-saw-like geometry to four Pr atoms. In the ninth I site, I is bonded in a distorted rectangular see-saw-like geometry to four Pr atoms.« less

Publication Date:
Other Number(s):
mp-570462
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; Pr12Fe2I17; Fe-I-Pr
OSTI Identifier:
1275720
DOI:
10.17188/1275720

Citation Formats

The Materials Project. Materials Data on Pr12Fe2I17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275720.
The Materials Project. Materials Data on Pr12Fe2I17 by Materials Project. United States. doi:10.17188/1275720.
The Materials Project. 2020. "Materials Data on Pr12Fe2I17 by Materials Project". United States. doi:10.17188/1275720. https://www.osti.gov/servlets/purl/1275720. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1275720,
title = {Materials Data on Pr12Fe2I17 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr12I17Fe2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six 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 1–14°. The Pr–Fe bond length is 2.78 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.48 Å. In the second Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. The Pr–Fe bond length is 2.78 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.52 Å. In the third 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 2–14°. The Pr–Fe bond length is 2.71 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.57 Å. In the fourth 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 1–14°. The Pr–Fe bond length is 2.77 Å. There are a spread of Pr–I bond distances ranging from 3.26–3.46 Å. In the fifth 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 0–9°. The Pr–Fe bond length is 2.77 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.53 Å. In the sixth 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 0–14°. The Pr–Fe bond length is 2.70 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.59 Å. Fe is bonded in an octahedral geometry to six Pr atoms. There are nine inequivalent I sites. In the first I site, I is bonded in a rectangular see-saw-like geometry to four Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the fifth I site, I is bonded in a rectangular see-saw-like geometry to four Pr atoms. In the sixth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the seventh I site, I is bonded in a distorted rectangular see-saw-like geometry to four Pr atoms. In the eighth I site, I is bonded in a rectangular see-saw-like geometry to four Pr atoms. In the ninth I site, I is bonded in a distorted rectangular see-saw-like geometry to four Pr atoms.},
doi = {10.17188/1275720},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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