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Title: Materials Data on CeP4(ClO)13 by Materials Project

Abstract

CeP4(OCl)13 is alpha structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CeP4(OCl)13 clusters. Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.40–2.69 Å. There are four inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is one shorter (1.99 Å) and two longer (2.00 Å) P–Cl bond length. In the second P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is one shorter (1.98 Å) and two longer (1.99 Å) P–Cl bond length. In the third P site, P is bonded in a tetrahedral geometry to two O and two Cl atoms. Both P–O bond lengths are 1.50 Å. There are one shorter (2.02 Å) and one longer (2.04 Å) P–Cl bond lengths. In the fourth P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There are twomore » shorter (1.99 Å) and one longer (2.01 Å) P–Cl bond lengths. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fifth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.50 Å. In the sixth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.49 Å. In the seventh O site, O is bonded in a distorted linear geometry to one Ce and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the ninth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.50 Å. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. In the eleventh O site, O is bonded in a distorted linear geometry to one Ce and one P atom. In the twelfth O site, O is bonded in a distorted water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.49 Å. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. There are thirteen inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one P atom. In the second Cl site, Cl is bonded in a single-bond geometry to one P atom. In the third Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fifth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the sixth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the seventh Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the eighth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the ninth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the tenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the eleventh Cl site, Cl is bonded in a single-bond geometry to one P atom. In the twelfth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the thirteenth Cl site, Cl is bonded in a single-bond geometry to one P atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-662607
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; CeP4(ClO)13; Ce-Cl-O-P
OSTI Identifier:
1281429
DOI:
10.17188/1281429

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CeP4(ClO)13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281429.
Persson, Kristin, & Project, Materials. Materials Data on CeP4(ClO)13 by Materials Project. United States. doi:10.17188/1281429.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CeP4(ClO)13 by Materials Project". United States. doi:10.17188/1281429. https://www.osti.gov/servlets/purl/1281429. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281429,
title = {Materials Data on CeP4(ClO)13 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CeP4(OCl)13 is alpha structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CeP4(OCl)13 clusters. Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.40–2.69 Å. There are four inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is one shorter (1.99 Å) and two longer (2.00 Å) P–Cl bond length. In the second P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is one shorter (1.98 Å) and two longer (1.99 Å) P–Cl bond length. In the third P site, P is bonded in a tetrahedral geometry to two O and two Cl atoms. Both P–O bond lengths are 1.50 Å. There are one shorter (2.02 Å) and one longer (2.04 Å) P–Cl bond lengths. In the fourth P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There are two shorter (1.99 Å) and one longer (2.01 Å) P–Cl bond lengths. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fifth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.50 Å. In the sixth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.49 Å. In the seventh O site, O is bonded in a distorted linear geometry to one Ce and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the ninth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.50 Å. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. In the eleventh O site, O is bonded in a distorted linear geometry to one Ce and one P atom. In the twelfth O site, O is bonded in a distorted water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.49 Å. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. There are thirteen inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one P atom. In the second Cl site, Cl is bonded in a single-bond geometry to one P atom. In the third Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fifth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the sixth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the seventh Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the eighth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the ninth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the tenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the eleventh Cl site, Cl is bonded in a single-bond geometry to one P atom. In the twelfth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the thirteenth Cl site, Cl is bonded in a single-bond geometry to one P atom.},
doi = {10.17188/1281429},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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