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Title: Materials Data on Pr3CCl5 by Materials Project

Abstract

Pr3CCl5 is Baddeleyite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one C4- and six Cl1- atoms. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Cl bond distances ranging from 2.88–3.26 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one C4- and six Cl1- atoms. The Pr–C bond length is 2.32 Å. There are a spread of Pr–Cl bond distances ranging from 2.82–3.39 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two equivalent C4- and five Cl1- atoms. There are one shorter (2.43 Å) and one longer (2.45 Å) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.97–3.43 Å. C4- is bonded to four Pr3+ atoms to form CPr4 tetrahedra that share corners with three equivalent ClPr4 tetrahedra, an edgeedge with one CPr4 tetrahedra, and an edgeedge with one ClPr4 tetrahedra. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms.more » In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded to four Pr3+ atoms to form distorted ClPr4 tetrahedra that share corners with three equivalent CPr4 tetrahedra, an edgeedge with one CPr4 tetrahedra, and an edgeedge with one ClPr4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-571490
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; Pr3CCl5; C-Cl-Pr
OSTI Identifier:
1276286
DOI:
10.17188/1276286

Citation Formats

The Materials Project. Materials Data on Pr3CCl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276286.
The Materials Project. Materials Data on Pr3CCl5 by Materials Project. United States. doi:10.17188/1276286.
The Materials Project. 2020. "Materials Data on Pr3CCl5 by Materials Project". United States. doi:10.17188/1276286. https://www.osti.gov/servlets/purl/1276286. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1276286,
title = {Materials Data on Pr3CCl5 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr3CCl5 is Baddeleyite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one C4- and six Cl1- atoms. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Cl bond distances ranging from 2.88–3.26 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one C4- and six Cl1- atoms. The Pr–C bond length is 2.32 Å. There are a spread of Pr–Cl bond distances ranging from 2.82–3.39 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two equivalent C4- and five Cl1- atoms. There are one shorter (2.43 Å) and one longer (2.45 Å) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.97–3.43 Å. C4- is bonded to four Pr3+ atoms to form CPr4 tetrahedra that share corners with three equivalent ClPr4 tetrahedra, an edgeedge with one CPr4 tetrahedra, and an edgeedge with one ClPr4 tetrahedra. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded to four Pr3+ atoms to form distorted ClPr4 tetrahedra that share corners with three equivalent CPr4 tetrahedra, an edgeedge with one CPr4 tetrahedra, and an edgeedge with one ClPr4 tetrahedra.},
doi = {10.17188/1276286},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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