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Title: Materials Data on Pr5Cl12 by Materials Project

Abstract

Pr5Cl12 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are eight inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Pr–Cl bond distances ranging from 2.85–3.21 Å. In the second Pr site, Pr is bonded in a 9-coordinate geometry to nine Cl atoms. There are six shorter (2.86 Å) and three longer (3.31 Å) Pr–Cl bond lengths. In the third Pr site, Pr is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Pr–Cl bond distances ranging from 2.84–3.29 Å. In the fourth Pr site, Pr is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Pr–Cl bond distances ranging from 2.83–3.27 Å. In the fifth Pr site, Pr is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Pr–Cl bond distances ranging from 2.90–3.17 Å. In the sixth Pr site, Pr is bonded in a distorted hexagonal planar geometry to six Cl atoms. There are three shorter (2.95 Å) and three longer (3.03 Å) Pr–Cl bond lengths. In the seventh Pr site, Pr is bondedmore » in a 9-coordinate geometry to nine Cl atoms. There are a spread of Pr–Cl bond distances ranging from 2.93–3.19 Å. In the eighth Pr site, Pr is bonded in a 6-coordinate geometry to six equivalent Cl atoms. All Pr–Cl bond lengths are 3.00 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Pr atoms. In the second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Pr atoms. In the third Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Pr atoms. In the fourth Cl site, Cl is bonded to four Pr atoms to form a mixture of distorted corner and edge-sharing ClPr4 tetrahedra. In the fifth Cl site, Cl is bonded to four Pr atoms to form a mixture of distorted corner and edge-sharing ClPr4 tetrahedra. In the sixth Cl site, Cl is bonded to four Pr atoms to form a mixture of distorted corner and edge-sharing ClPr4 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-32644
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; Pr5Cl12; Cl-Pr
OSTI Identifier:
1206336
DOI:
10.17188/1206336

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Pr5Cl12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206336.
Persson, Kristin, & Project, Materials. Materials Data on Pr5Cl12 by Materials Project. United States. doi:10.17188/1206336.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Pr5Cl12 by Materials Project". United States. doi:10.17188/1206336. https://www.osti.gov/servlets/purl/1206336. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1206336,
title = {Materials Data on Pr5Cl12 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Pr5Cl12 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are eight inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Pr–Cl bond distances ranging from 2.85–3.21 Å. In the second Pr site, Pr is bonded in a 9-coordinate geometry to nine Cl atoms. There are six shorter (2.86 Å) and three longer (3.31 Å) Pr–Cl bond lengths. In the third Pr site, Pr is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Pr–Cl bond distances ranging from 2.84–3.29 Å. In the fourth Pr site, Pr is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Pr–Cl bond distances ranging from 2.83–3.27 Å. In the fifth Pr site, Pr is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Pr–Cl bond distances ranging from 2.90–3.17 Å. In the sixth Pr site, Pr is bonded in a distorted hexagonal planar geometry to six Cl atoms. There are three shorter (2.95 Å) and three longer (3.03 Å) Pr–Cl bond lengths. In the seventh Pr site, Pr is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Pr–Cl bond distances ranging from 2.93–3.19 Å. In the eighth Pr site, Pr is bonded in a 6-coordinate geometry to six equivalent Cl atoms. All Pr–Cl bond lengths are 3.00 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Pr atoms. In the second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Pr atoms. In the third Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Pr atoms. In the fourth Cl site, Cl is bonded to four Pr atoms to form a mixture of distorted corner and edge-sharing ClPr4 tetrahedra. In the fifth Cl site, Cl is bonded to four Pr atoms to form a mixture of distorted corner and edge-sharing ClPr4 tetrahedra. In the sixth Cl site, Cl is bonded to four Pr atoms to form a mixture of distorted corner and edge-sharing ClPr4 tetrahedra.},
doi = {10.17188/1206336},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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