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Title: Materials Data on KPr5(CCl5)2 by Materials Project

Abstract

KPr5(CCl5)2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.02–3.72 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The Pr–C bond length is 2.32 Å. There are three shorter (2.91 Å) and three longer (3.26 Å) Pr–Cl bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The Pr–C bond length is 2.33 Å. There are three shorter (2.85 Å) and three longer (3.23 Å) Pr–Cl bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two C3- and six Cl1- atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.86–3.12 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four Pr3+ and one C3- atom. The C–C bond length is 1.44 Å. In themore » second C3- site, C3- is bonded in a 5-coordinate geometry to four Pr3+ and one C3- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr3+ atoms. In the second Cl1- site, Cl1- is bonded to one K1+ and three Pr3+ atoms to form distorted corner-sharing ClKPr3 tetrahedra. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ and three Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Pr3+ atoms.« less

Publication Date:
Other Number(s):
mp-1223605
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; KPr5(CCl5)2; C-Cl-K-Pr
OSTI Identifier:
1677324
DOI:
https://doi.org/10.17188/1677324

Citation Formats

The Materials Project. Materials Data on KPr5(CCl5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677324.
The Materials Project. Materials Data on KPr5(CCl5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1677324
The Materials Project. 2020. "Materials Data on KPr5(CCl5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1677324. https://www.osti.gov/servlets/purl/1677324. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1677324,
title = {Materials Data on KPr5(CCl5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KPr5(CCl5)2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.02–3.72 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The Pr–C bond length is 2.32 Å. There are three shorter (2.91 Å) and three longer (3.26 Å) Pr–Cl bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The Pr–C bond length is 2.33 Å. There are three shorter (2.85 Å) and three longer (3.23 Å) Pr–Cl bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two C3- and six Cl1- atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.86–3.12 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four Pr3+ and one C3- atom. The C–C bond length is 1.44 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four Pr3+ and one C3- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr3+ atoms. In the second Cl1- site, Cl1- is bonded to one K1+ and three Pr3+ atoms to form distorted corner-sharing ClKPr3 tetrahedra. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ and three Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Pr3+ atoms.},
doi = {10.17188/1677324},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}