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Title: Materials Data on SrPr3 by Materials Project

Abstract

SrPr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve Pr atoms to form SrPr12 cuboctahedra that share corners with six equivalent SrPr12 cuboctahedra, corners with twelve PrSr4Pr8 cuboctahedra, edges with eighteen PrSr4Pr8 cuboctahedra, faces with eight equivalent SrPr12 cuboctahedra, and faces with twelve PrSr4Pr8 cuboctahedra. There are six shorter (3.84 Å) and six longer (3.87 Å) Sr–Pr bond lengths. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Sr and eight Pr atoms to form distorted PrSr4Pr8 cuboctahedra that share corners with four equivalent SrPr12 cuboctahedra, corners with fourteen PrSr4Pr8 cuboctahedra, edges with six equivalent SrPr12 cuboctahedra, edges with twelve PrSr4Pr8 cuboctahedra, faces with four equivalent SrPr12 cuboctahedra, and faces with sixteen PrSr4Pr8 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.72–4.01 Å. In the second Pr site, Pr is bonded to four equivalent Sr and eight equivalent Pr atoms to form distorted PrSr4Pr8 cuboctahedra that share corners with four equivalent SrPr12 cuboctahedra, corners with fourteen PrSr4Pr8 cuboctahedra, edges with six equivalent SrPr12 cuboctahedra, edges with twelve equivalent PrSr4Pr8 cuboctahedra, faces with four equivalent SrPr12 cuboctahedra,more » and faces with sixteen PrSr4Pr8 cuboctahedra. In the third Pr site, Pr is bonded to four equivalent Sr and eight equivalent Pr atoms to form distorted PrSr4Pr8 cuboctahedra that share corners with four equivalent SrPr12 cuboctahedra, corners with fourteen PrSr4Pr8 cuboctahedra, edges with six equivalent SrPr12 cuboctahedra, edges with twelve equivalent PrSr4Pr8 cuboctahedra, faces with four equivalent SrPr12 cuboctahedra, and faces with sixteen PrSr4Pr8 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1187234
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; SrPr3; Pr-Sr
OSTI Identifier:
1664245
DOI:
https://doi.org/10.17188/1664245

Citation Formats

The Materials Project. Materials Data on SrPr3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664245.
The Materials Project. Materials Data on SrPr3 by Materials Project. United States. doi:https://doi.org/10.17188/1664245
The Materials Project. 2020. "Materials Data on SrPr3 by Materials Project". United States. doi:https://doi.org/10.17188/1664245. https://www.osti.gov/servlets/purl/1664245. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1664245,
title = {Materials Data on SrPr3 by Materials Project},
author = {The Materials Project},
abstractNote = {SrPr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve Pr atoms to form SrPr12 cuboctahedra that share corners with six equivalent SrPr12 cuboctahedra, corners with twelve PrSr4Pr8 cuboctahedra, edges with eighteen PrSr4Pr8 cuboctahedra, faces with eight equivalent SrPr12 cuboctahedra, and faces with twelve PrSr4Pr8 cuboctahedra. There are six shorter (3.84 Å) and six longer (3.87 Å) Sr–Pr bond lengths. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Sr and eight Pr atoms to form distorted PrSr4Pr8 cuboctahedra that share corners with four equivalent SrPr12 cuboctahedra, corners with fourteen PrSr4Pr8 cuboctahedra, edges with six equivalent SrPr12 cuboctahedra, edges with twelve PrSr4Pr8 cuboctahedra, faces with four equivalent SrPr12 cuboctahedra, and faces with sixteen PrSr4Pr8 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.72–4.01 Å. In the second Pr site, Pr is bonded to four equivalent Sr and eight equivalent Pr atoms to form distorted PrSr4Pr8 cuboctahedra that share corners with four equivalent SrPr12 cuboctahedra, corners with fourteen PrSr4Pr8 cuboctahedra, edges with six equivalent SrPr12 cuboctahedra, edges with twelve equivalent PrSr4Pr8 cuboctahedra, faces with four equivalent SrPr12 cuboctahedra, and faces with sixteen PrSr4Pr8 cuboctahedra. In the third Pr site, Pr is bonded to four equivalent Sr and eight equivalent Pr atoms to form distorted PrSr4Pr8 cuboctahedra that share corners with four equivalent SrPr12 cuboctahedra, corners with fourteen PrSr4Pr8 cuboctahedra, edges with six equivalent SrPr12 cuboctahedra, edges with twelve equivalent PrSr4Pr8 cuboctahedra, faces with four equivalent SrPr12 cuboctahedra, and faces with sixteen PrSr4Pr8 cuboctahedra.},
doi = {10.17188/1664245},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}