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Title: Materials Data on Pr4C2Cl5 by Materials Project

Abstract

Pr4C2Cl5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to one C+3.50- and six equivalent Cl1- atoms. The Pr–C bond length is 2.28 Å. There are four shorter (2.90 Å) and two longer (3.40 Å) Pr–Cl bond lengths. In the second Pr3+ site, Pr3+ is bonded to four equivalent C+3.50- and four Cl1- atoms to form a mixture of distorted face, edge, and corner-sharing PrC4Cl4 hexagonal bipyramids. All Pr–C bond lengths are 2.68 Å. There are two shorter (2.98 Å) and two longer (3.00 Å) Pr–Cl bond lengths. C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. The C–C bond length is 1.41 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Pr3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1275743
Report Number(s):
mp-570498
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Pr4C2Cl5; C-Cl-Pr

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Pr4C2Cl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275743.
Persson, Kristin, & Project, Materials. Materials Data on Pr4C2Cl5 by Materials Project. United States. doi:10.17188/1275743.
Persson, Kristin, and Project, Materials. Thu . "Materials Data on Pr4C2Cl5 by Materials Project". United States. doi:10.17188/1275743. https://www.osti.gov/servlets/purl/1275743.
@article{osti_1275743,
title = {Materials Data on Pr4C2Cl5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Pr4C2Cl5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to one C+3.50- and six equivalent Cl1- atoms. The Pr–C bond length is 2.28 Å. There are four shorter (2.90 Å) and two longer (3.40 Å) Pr–Cl bond lengths. In the second Pr3+ site, Pr3+ is bonded to four equivalent C+3.50- and four Cl1- atoms to form a mixture of distorted face, edge, and corner-sharing PrC4Cl4 hexagonal bipyramids. All Pr–C bond lengths are 2.68 Å. There are two shorter (2.98 Å) and two longer (3.00 Å) Pr–Cl bond lengths. C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. The C–C bond length is 1.41 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Pr3+ atoms.},
doi = {10.17188/1275743},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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