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Title: Materials Data on Pr2Co7 by Materials Project

Abstract

Pr2Co7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Pr–Co bond distances ranging from 2.94–3.20 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.93–3.26 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six Co atoms. There are three shorter (2.45 Å) and three longer (2.47 Å) Co–Co bond lengths. In the second Co site, Co is bonded to five Pr and seven Co atoms to form a mixture of distorted edge, face, and corner-sharing CoPr5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.61 Å. In the third Co site, Co is bonded to four equivalent Pr and eight Co atoms to form a mixture of edge, face, and corner-sharing CoPr4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.48–2.55 Å. In the fourth Co site, Co is bondedmore » to six equivalent Pr and six equivalent Co atoms to form CoPr6Co6 cuboctahedra that share corners with twelve equivalent CoPr5Co7 cuboctahedra, edges with six equivalent CoPr6Co6 cuboctahedra, and faces with eighteen equivalent CoPr5Co7 cuboctahedra. In the fifth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six Co atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1197933
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; Pr2Co7; Co-Pr
OSTI Identifier:
1663142
DOI:
https://doi.org/10.17188/1663142

Citation Formats

The Materials Project. Materials Data on Pr2Co7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1663142.
The Materials Project. Materials Data on Pr2Co7 by Materials Project. United States. doi:https://doi.org/10.17188/1663142
The Materials Project. 2019. "Materials Data on Pr2Co7 by Materials Project". United States. doi:https://doi.org/10.17188/1663142. https://www.osti.gov/servlets/purl/1663142. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1663142,
title = {Materials Data on Pr2Co7 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr2Co7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Pr–Co bond distances ranging from 2.94–3.20 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.93–3.26 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six Co atoms. There are three shorter (2.45 Å) and three longer (2.47 Å) Co–Co bond lengths. In the second Co site, Co is bonded to five Pr and seven Co atoms to form a mixture of distorted edge, face, and corner-sharing CoPr5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.61 Å. In the third Co site, Co is bonded to four equivalent Pr and eight Co atoms to form a mixture of edge, face, and corner-sharing CoPr4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.48–2.55 Å. In the fourth Co site, Co is bonded to six equivalent Pr and six equivalent Co atoms to form CoPr6Co6 cuboctahedra that share corners with twelve equivalent CoPr5Co7 cuboctahedra, edges with six equivalent CoPr6Co6 cuboctahedra, and faces with eighteen equivalent CoPr5Co7 cuboctahedra. In the fifth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six Co atoms.},
doi = {10.17188/1663142},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}