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Title: Materials Data on CaPr3 by Materials Project

Abstract

CaPr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve Pr atoms to form CaPr12 cuboctahedra that share corners with six equivalent CaPr12 cuboctahedra, corners with twelve PrCa4Pr8 cuboctahedra, edges with eighteen PrCa4Pr8 cuboctahedra, faces with eight equivalent CaPr12 cuboctahedra, and faces with twelve PrCa4Pr8 cuboctahedra. There are six shorter (3.75 Å) and six longer (3.77 Å) Ca–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Ca and eight Pr atoms to form PrCa4Pr8 cuboctahedra that share corners with four equivalent CaPr12 cuboctahedra, corners with fourteen PrCa4Pr8 cuboctahedra, edges with six equivalent CaPr12 cuboctahedra, edges with twelve PrCa4Pr8 cuboctahedra, faces with four equivalent CaPr12 cuboctahedra, and faces with sixteen PrCa4Pr8 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.72–3.81 Å. In the second Pr site, Pr is bonded to four equivalent Ca and eight Pr atoms to form PrCa4Pr8 cuboctahedra that share corners with four equivalent CaPr12 cuboctahedra, corners with fourteen PrCa4Pr8 cuboctahedra, edges with six equivalent CaPr12 cuboctahedra, edges with twelve PrCa4Pr8 cuboctahedra, faces with four equivalent CaPr12 cuboctahedra, and faces with sixteenmore » PrCa4Pr8 cuboctahedra. Both Pr–Pr bond lengths are 3.72 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1183600
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; CaPr3; Ca-Pr
OSTI Identifier:
1667286
DOI:
https://doi.org/10.17188/1667286

Citation Formats

The Materials Project. Materials Data on CaPr3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667286.
The Materials Project. Materials Data on CaPr3 by Materials Project. United States. doi:https://doi.org/10.17188/1667286
The Materials Project. 2020. "Materials Data on CaPr3 by Materials Project". United States. doi:https://doi.org/10.17188/1667286. https://www.osti.gov/servlets/purl/1667286. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1667286,
title = {Materials Data on CaPr3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaPr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve Pr atoms to form CaPr12 cuboctahedra that share corners with six equivalent CaPr12 cuboctahedra, corners with twelve PrCa4Pr8 cuboctahedra, edges with eighteen PrCa4Pr8 cuboctahedra, faces with eight equivalent CaPr12 cuboctahedra, and faces with twelve PrCa4Pr8 cuboctahedra. There are six shorter (3.75 Å) and six longer (3.77 Å) Ca–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Ca and eight Pr atoms to form PrCa4Pr8 cuboctahedra that share corners with four equivalent CaPr12 cuboctahedra, corners with fourteen PrCa4Pr8 cuboctahedra, edges with six equivalent CaPr12 cuboctahedra, edges with twelve PrCa4Pr8 cuboctahedra, faces with four equivalent CaPr12 cuboctahedra, and faces with sixteen PrCa4Pr8 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.72–3.81 Å. In the second Pr site, Pr is bonded to four equivalent Ca and eight Pr atoms to form PrCa4Pr8 cuboctahedra that share corners with four equivalent CaPr12 cuboctahedra, corners with fourteen PrCa4Pr8 cuboctahedra, edges with six equivalent CaPr12 cuboctahedra, edges with twelve PrCa4Pr8 cuboctahedra, faces with four equivalent CaPr12 cuboctahedra, and faces with sixteen PrCa4Pr8 cuboctahedra. Both Pr–Pr bond lengths are 3.72 Å.},
doi = {10.17188/1667286},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}