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Title: Materials Data on CeP4H50C12Cl3O11 by Materials Project

Abstract

(CeP4H44(C3O2)4)2(H2O)6(Cl2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six hydrochloric acid molecules, six water molecules, and two CeP4H44(C3O2)4 clusters. In each CeP4H44(C3O2)4 cluster, Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.69 Å. There are twelve inequivalent C sites. In the first C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the fourth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. Inmore » the fifth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the sixth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the seventh C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the eighth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the ninth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the tenth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the eleventh C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the twelfth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. There are four inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to three C and one O atom. The P–O bond length is 1.52 Å. In the second P site, P is bonded in a tetrahedral geometry to three C and one O atom. The P–O bond length is 1.53 Å. In the third P site, P is bonded in a tetrahedral geometry to three C and one O atom. The P–O bond length is 1.52 Å. In the fourth P site, P is bonded in a tetrahedral geometry to three C and one O atom. The P–O bond length is 1.52 Å. There are forty-three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom. In the nineteenth H site, H is bonded in a single-bond geometry to one C atom. In the twentieth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-first H site, H is bonded in a single-bond geometry to one C atom. In the twenty-second H site, H is bonded in a single-bond geometry to one C atom. In the twenty-third H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the twenty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-ninth H site, H is bonded in a single-bond geometry to one C atom. In the thirtieth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-first H site, H is bonded in a single-bond geometry to one C atom. In the thirty-second H site, H is bonded in a single-bond geometry to one C atom. In the thirty-third H site, H is bonded in a single-bond geometry to one C atom. In the thirty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirty-seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirty-eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirty-ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fortieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the forty-first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the forty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the forty-third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ce and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ce and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ce and one P atom. In the fifth O site, O is bonded in a water-like geometry to one Ce and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Ce and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Ce and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Ce and two H atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1196668
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CeP4H50C12Cl3O11; C-Ce-Cl-H-O-P
OSTI Identifier:
1652963
DOI:
https://doi.org/10.17188/1652963

Citation Formats

The Materials Project. Materials Data on CeP4H50C12Cl3O11 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652963.
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The Materials Project. Materials Data on CeP4H50C12Cl3O11 by Materials Project. United States. doi:https://doi.org/10.17188/1652963
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The Materials Project. 2019. "Materials Data on CeP4H50C12Cl3O11 by Materials Project". United States. doi:https://doi.org/10.17188/1652963. https://www.osti.gov/servlets/purl/1652963. Pub date:Sat Jan 12 00:00:00 EST 2019
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@article{osti_1652963,
title = {Materials Data on CeP4H50C12Cl3O11 by Materials Project},
author = {The Materials Project},
abstractNote = {(CeP4H44(C3O2)4)2(H2O)6(Cl2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six hydrochloric acid molecules, six water molecules, and two CeP4H44(C3O2)4 clusters. In each CeP4H44(C3O2)4 cluster, Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.69 Å. There are twelve inequivalent C sites. In the first C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the fourth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the sixth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the seventh C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the eighth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the ninth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the tenth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the eleventh C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the twelfth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. There are four inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to three C and one O atom. The P–O bond length is 1.52 Å. In the second P site, P is bonded in a tetrahedral geometry to three C and one O atom. The P–O bond length is 1.53 Å. In the third P site, P is bonded in a tetrahedral geometry to three C and one O atom. The P–O bond length is 1.52 Å. In the fourth P site, P is bonded in a tetrahedral geometry to three C and one O atom. The P–O bond length is 1.52 Å. There are forty-three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom. In the nineteenth H site, H is bonded in a single-bond geometry to one C atom. In the twentieth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-first H site, H is bonded in a single-bond geometry to one C atom. In the twenty-second H site, H is bonded in a single-bond geometry to one C atom. In the twenty-third H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the twenty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-ninth H site, H is bonded in a single-bond geometry to one C atom. In the thirtieth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-first H site, H is bonded in a single-bond geometry to one C atom. In the thirty-second H site, H is bonded in a single-bond geometry to one C atom. In the thirty-third H site, H is bonded in a single-bond geometry to one C atom. In the thirty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirty-seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirty-eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirty-ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fortieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the forty-first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the forty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the forty-third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ce and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ce and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ce and one P atom. In the fifth O site, O is bonded in a water-like geometry to one Ce and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Ce and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Ce and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Ce and two H atoms.},
doi = {10.17188/1652963},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
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DOI: https://doi.org/10.17188/1652963
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