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Title: Materials Data on Pr4NiI5 by Materials Project

Abstract

Pr4I5Ni crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to one Ni and five I atoms to form a mixture of distorted edge and corner-sharing PrNiI5 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. The Pr–Ni bond length is 2.81 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.43 Å. In the second Pr site, Pr is bonded to two equivalent Ni and four I atoms to form a mixture of edge and corner-sharing PrNi2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. Both Pr–Ni bond lengths are 2.84 Å. There are two shorter (3.37 Å) and two longer (3.39 Å) Pr–I bond lengths. In the third Pr site, Pr is bonded to two equivalent Ni and four I atoms to form PrNi2I4 octahedra that share corners with four equivalent PrNi2I4 octahedra and edges with eight PrNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Pr–Ni bond lengths are 2.87 Å. There are two shorter (3.30 Å) and two longer (3.40 Å) Pr–I bond lengths. Ni is bonded to six Pr atoms to form edge-sharing NiPr6more » octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Pr atoms. In the second I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the third I site, I is bonded in a square co-planar geometry to four Pr atoms.« less

Publication Date:
Other Number(s):
mp-618999
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; Pr4NiI5; I-Ni-Pr
OSTI Identifier:
1277959
DOI:
10.17188/1277959

Citation Formats

The Materials Project. Materials Data on Pr4NiI5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277959.
The Materials Project. Materials Data on Pr4NiI5 by Materials Project. United States. doi:10.17188/1277959.
The Materials Project. 2020. "Materials Data on Pr4NiI5 by Materials Project". United States. doi:10.17188/1277959. https://www.osti.gov/servlets/purl/1277959. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1277959,
title = {Materials Data on Pr4NiI5 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr4I5Ni crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to one Ni and five I atoms to form a mixture of distorted edge and corner-sharing PrNiI5 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. The Pr–Ni bond length is 2.81 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.43 Å. In the second Pr site, Pr is bonded to two equivalent Ni and four I atoms to form a mixture of edge and corner-sharing PrNi2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. Both Pr–Ni bond lengths are 2.84 Å. There are two shorter (3.37 Å) and two longer (3.39 Å) Pr–I bond lengths. In the third Pr site, Pr is bonded to two equivalent Ni and four I atoms to form PrNi2I4 octahedra that share corners with four equivalent PrNi2I4 octahedra and edges with eight PrNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Pr–Ni bond lengths are 2.87 Å. There are two shorter (3.30 Å) and two longer (3.40 Å) Pr–I bond lengths. Ni is bonded to six Pr atoms to form edge-sharing NiPr6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Pr atoms. In the second I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the third I site, I is bonded in a square co-planar geometry to four Pr atoms.},
doi = {10.17188/1277959},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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