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Title: Materials Data on Pr3RuI3 by Materials Project

Abstract

Pr3I3Ru crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to two equivalent Ru and four I atoms to form distorted PrRu2I4 octahedra that share corners with four equivalent PrRu3I3 octahedra and edges with eight PrRu2I4 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. Both Pr–Ru bond lengths are 2.88 Å. There are a spread of Pr–I bond distances ranging from 3.29–3.54 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Pr–Ru bond length is 2.67 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.65 Å. In the third Pr site, Pr is bonded to three equivalent Ru and three I atoms to form a mixture of distorted edge and corner-sharing PrRu3I3 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are one shorter (2.90 Å) and two longer (2.91 Å) Pr–Ru bond lengths. There are one shorter (3.51 Å) and two longer (3.59 Å) Pr–I bond lengths. Ru is bonded to six Pr atoms to form RuPr6 octahedra that share corners with four equivalent IPr5 squaremore » pyramids, edges with four equivalent RuPr6 octahedra, and edges with four equivalent IPr5 square pyramids. There are three inequivalent I sites. In the first I site, I is bonded in a distorted 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 to five Pr atoms to form distorted IPr5 square pyramids that share corners with four equivalent RuPr6 octahedra, edges with four equivalent RuPr6 octahedra, and edges with four equivalent IPr5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°.« less

Publication Date:
Other Number(s):
mp-28746
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; Pr3RuI3; I-Pr-Ru
OSTI Identifier:
1202809
DOI:
10.17188/1202809

Citation Formats

The Materials Project. Materials Data on Pr3RuI3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202809.
The Materials Project. Materials Data on Pr3RuI3 by Materials Project. United States. doi:10.17188/1202809.
The Materials Project. 2020. "Materials Data on Pr3RuI3 by Materials Project". United States. doi:10.17188/1202809. https://www.osti.gov/servlets/purl/1202809. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1202809,
title = {Materials Data on Pr3RuI3 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr3I3Ru crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to two equivalent Ru and four I atoms to form distorted PrRu2I4 octahedra that share corners with four equivalent PrRu3I3 octahedra and edges with eight PrRu2I4 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. Both Pr–Ru bond lengths are 2.88 Å. There are a spread of Pr–I bond distances ranging from 3.29–3.54 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Pr–Ru bond length is 2.67 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.65 Å. In the third Pr site, Pr is bonded to three equivalent Ru and three I atoms to form a mixture of distorted edge and corner-sharing PrRu3I3 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are one shorter (2.90 Å) and two longer (2.91 Å) Pr–Ru bond lengths. There are one shorter (3.51 Å) and two longer (3.59 Å) Pr–I bond lengths. Ru is bonded to six Pr atoms to form RuPr6 octahedra that share corners with four equivalent IPr5 square pyramids, edges with four equivalent RuPr6 octahedra, and edges with four equivalent IPr5 square pyramids. There are three inequivalent I sites. In the first I site, I is bonded in a distorted 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 to five Pr atoms to form distorted IPr5 square pyramids that share corners with four equivalent RuPr6 octahedra, edges with four equivalent RuPr6 octahedra, and edges with four equivalent IPr5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°.},
doi = {10.17188/1202809},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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