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Title: Materials Data on Pr5C2Cl9 by Materials Project

Abstract

Pr5C2Cl9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two C3- and seven Cl1- atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.91–3.41 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two C3- and six Cl1- atoms. There are one shorter (2.48 Å) and one longer (2.49 Å) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.87–3.24 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The Pr–C bond length is 2.34 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–3.12 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two C3- and seven Cl1- atoms. There are one shorter (2.47 Å) and one longer (2.50 Å) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.84–3.47 Å. In the fifth Pr3+ site, Pr3+ is bonded tomore » one C3- and six Cl1- atoms to form a mixture of distorted edge and corner-sharing PrCCl6 pentagonal bipyramids. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Cl bond distances ranging from 2.83–3.14 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 1.45 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four Pr3+ and one C3- atom. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Pr3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Pr3+ atoms.« less

Publication Date:
Other Number(s):
mp-567555
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; Pr5C2Cl9; C-Cl-Pr
OSTI Identifier:
1273930
DOI:
https://doi.org/10.17188/1273930

Citation Formats

The Materials Project. Materials Data on Pr5C2Cl9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273930.
The Materials Project. Materials Data on Pr5C2Cl9 by Materials Project. United States. doi:https://doi.org/10.17188/1273930
The Materials Project. 2020. "Materials Data on Pr5C2Cl9 by Materials Project". United States. doi:https://doi.org/10.17188/1273930. https://www.osti.gov/servlets/purl/1273930. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1273930,
title = {Materials Data on Pr5C2Cl9 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr5C2Cl9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two C3- and seven Cl1- atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.91–3.41 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two C3- and six Cl1- atoms. There are one shorter (2.48 Å) and one longer (2.49 Å) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.87–3.24 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The Pr–C bond length is 2.34 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–3.12 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two C3- and seven Cl1- atoms. There are one shorter (2.47 Å) and one longer (2.50 Å) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.84–3.47 Å. In the fifth Pr3+ site, Pr3+ is bonded to one C3- and six Cl1- atoms to form a mixture of distorted edge and corner-sharing PrCCl6 pentagonal bipyramids. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Cl bond distances ranging from 2.83–3.14 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 1.45 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four Pr3+ and one C3- atom. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Pr3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Pr3+ atoms.},
doi = {10.17188/1273930},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}