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Title: Materials Data on CeP3O14 by Materials Project

Abstract

Ce(PO4)3O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and four Ce(PO4)3 clusters. In each Ce(PO4)3 cluster, Ce is bonded in a 1-coordinate geometry to five O atoms. There are a spread of Ce–O bond distances ranging from 1.82–2.62 Å. There are three inequivalent P sites. In the first P site, P is bonded in a water-like geometry to two O atoms. There is one shorter (1.49 Å) and one longer (1.68 Å) P–O bond length. In the second P site, P is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.50 Å) and one longer (1.64 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.50–1.72 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded inmore » a single-bond geometry to one O atom. The O–O bond length is 1.37 Å. 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 distorted bent 150 degrees geometry to one Ce and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ce and one O atom. The O–O bond length is 1.29 Å. In the eighth O site, O is bonded in a single-bond geometry to one Ce atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one P and one O atom. In the twelfth O site, O is bonded in an L-shaped geometry to one Ce and one O atom.« less

Publication Date:
Other Number(s):
mp-1182741
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; CeP3O14; Ce-O-P
OSTI Identifier:
1656211
DOI:
https://doi.org/10.17188/1656211

Citation Formats

The Materials Project. Materials Data on CeP3O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656211.
The Materials Project. Materials Data on CeP3O14 by Materials Project. United States. doi:https://doi.org/10.17188/1656211
The Materials Project. 2020. "Materials Data on CeP3O14 by Materials Project". United States. doi:https://doi.org/10.17188/1656211. https://www.osti.gov/servlets/purl/1656211. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1656211,
title = {Materials Data on CeP3O14 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce(PO4)3O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and four Ce(PO4)3 clusters. In each Ce(PO4)3 cluster, Ce is bonded in a 1-coordinate geometry to five O atoms. There are a spread of Ce–O bond distances ranging from 1.82–2.62 Å. There are three inequivalent P sites. In the first P site, P is bonded in a water-like geometry to two O atoms. There is one shorter (1.49 Å) and one longer (1.68 Å) P–O bond length. In the second P site, P is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.50 Å) and one longer (1.64 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.50–1.72 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.37 Å. 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 distorted bent 150 degrees geometry to one Ce and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ce and one O atom. The O–O bond length is 1.29 Å. In the eighth O site, O is bonded in a single-bond geometry to one Ce atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one P and one O atom. In the twelfth O site, O is bonded in an L-shaped geometry to one Ce and one O atom.},
doi = {10.17188/1656211},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}