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Title: Materials Data on Ce3Cu4(P2O)2 by Materials Project

Abstract

Ce3Cu4(P2O)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent O2- atoms. All Ce–P bond lengths are 3.12 Å. All Ce–O bond lengths are 2.33 Å. In the second Ce3+ site, Ce3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Ce–P bond lengths are 3.00 Å. Cu+1.75+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.41 Å) Cu–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Cu+1.75+, and one P3- atom. The P–P bond length is 2.41 Å. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Cu+1.75+ atoms. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

Publication Date:
Other Number(s):
mp-1213889
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; Ce3Cu4(P2O)2; Ce-Cu-O-P
OSTI Identifier:
1672312
DOI:
https://doi.org/10.17188/1672312

Citation Formats

The Materials Project. Materials Data on Ce3Cu4(P2O)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672312.
The Materials Project. Materials Data on Ce3Cu4(P2O)2 by Materials Project. United States. doi:https://doi.org/10.17188/1672312
The Materials Project. 2020. "Materials Data on Ce3Cu4(P2O)2 by Materials Project". United States. doi:https://doi.org/10.17188/1672312. https://www.osti.gov/servlets/purl/1672312. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1672312,
title = {Materials Data on Ce3Cu4(P2O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce3Cu4(P2O)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent O2- atoms. All Ce–P bond lengths are 3.12 Å. All Ce–O bond lengths are 2.33 Å. In the second Ce3+ site, Ce3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Ce–P bond lengths are 3.00 Å. Cu+1.75+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.41 Å) Cu–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Cu+1.75+, and one P3- atom. The P–P bond length is 2.41 Å. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Cu+1.75+ atoms. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.},
doi = {10.17188/1672312},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}