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Title: Materials Data on LiCePCO7 by Materials Project

Abstract

LiCeCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.81 Å. Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.22–2.32 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ce4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce4+, and one C4+ atom. Inmore » the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ce4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ce4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ce4+, and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-768198
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; LiCePCO7; C-Ce-Li-O-P
OSTI Identifier:
1298257
DOI:
10.17188/1298257

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiCePCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298257.
Persson, Kristin, & Project, Materials. Materials Data on LiCePCO7 by Materials Project. United States. doi:10.17188/1298257.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiCePCO7 by Materials Project". United States. doi:10.17188/1298257. https://www.osti.gov/servlets/purl/1298257. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1298257,
title = {Materials Data on LiCePCO7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiCeCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.81 Å. Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.22–2.32 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ce4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ce4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ce4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ce4+, and one P5+ atom.},
doi = {10.17188/1298257},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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