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Title: Materials Data on CeAsO5F by Materials Project

Abstract

CeAsO5F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to six O and two equivalent F atoms. There are a spread of Ce–O bond distances ranging from 2.24–2.51 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Ce–F bond lengths. As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ce and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ce and one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ce and one As atom. In the fifth O site, O is bonded in a single-bond geometry to one Ce atom. F is bonded in a bent 120 degrees geometry to two equivalent Ce atoms.

Publication Date:
Other Number(s):
mp-1201951
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; CeAsO5F; As-Ce-F-O
OSTI Identifier:
1699316
DOI:
https://doi.org/10.17188/1699316

Citation Formats

The Materials Project. Materials Data on CeAsO5F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1699316.
The Materials Project. Materials Data on CeAsO5F by Materials Project. United States. doi:https://doi.org/10.17188/1699316
The Materials Project. 2020. "Materials Data on CeAsO5F by Materials Project". United States. doi:https://doi.org/10.17188/1699316. https://www.osti.gov/servlets/purl/1699316. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1699316,
title = {Materials Data on CeAsO5F by Materials Project},
author = {The Materials Project},
abstractNote = {CeAsO5F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to six O and two equivalent F atoms. There are a spread of Ce–O bond distances ranging from 2.24–2.51 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Ce–F bond lengths. As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ce and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ce and one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ce and one As atom. In the fifth O site, O is bonded in a single-bond geometry to one Ce atom. F is bonded in a bent 120 degrees geometry to two equivalent Ce atoms.},
doi = {10.17188/1699316},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}