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Title: Materials Data on Pr2Co7 by Materials Project

Abstract

Pr2Co7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Pr sites. In the first 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 2.92–3.26 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 2.92–3.26 Å. In the third 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 2.95–3.24 Å. In the fourth 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 2.92–3.26 Å. In the fifth 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 2.92–3.26 Å. In the sixth 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 2.92–3.26 Å. There are seven inequivalent Co sites. In the first Co site, Co is bondedmore » to four Pr and eight Co atoms to form a mixture of face, edge, and corner-sharing CoPr4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.53 Å. In the second 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. All Co–Co bond lengths are 2.63 Å. In the third 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 (2.48 Å) Co–Co bond lengths. In the fourth 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 one longer (2.46 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to four Pr and eight Co atoms to form a mixture of face, edge, and corner-sharing CoPr4Co8 cuboctahedra. Both Co–Pr bond lengths are 3.15 Å. There are two shorter (2.46 Å) and four longer (2.53 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded to five Pr and seven Co atoms to form a mixture of distorted face, edge, and corner-sharing CoPr5Co7 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.56 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to four Pr and eight Co atoms to form CoPr4Co8 cuboctahedra that share corners with sixteen CoPr5Co7 cuboctahedra, edges with ten CoPr4Co8 cuboctahedra, and faces with ten CoPr4Co8 cuboctahedra. Both Co–Co bond lengths are 2.48 Å.« less

Publication Date:
Other Number(s):
mp-1106330
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; Pr2Co7; Co-Pr
OSTI Identifier:
1663826
DOI:
https://doi.org/10.17188/1663826

Citation Formats

The Materials Project. Materials Data on Pr2Co7 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1663826.
The Materials Project. Materials Data on Pr2Co7 by Materials Project. United States. doi:https://doi.org/10.17188/1663826
The Materials Project. 2018. "Materials Data on Pr2Co7 by Materials Project". United States. doi:https://doi.org/10.17188/1663826. https://www.osti.gov/servlets/purl/1663826. Pub date:Thu Jul 19 00:00:00 EDT 2018
@article{osti_1663826,
title = {Materials Data on Pr2Co7 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr2Co7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Pr sites. In the first 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 2.92–3.26 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 2.92–3.26 Å. In the third 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 2.95–3.24 Å. In the fourth 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 2.92–3.26 Å. In the fifth 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 2.92–3.26 Å. In the sixth 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 2.92–3.26 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to four Pr and eight Co atoms to form a mixture of face, edge, and corner-sharing CoPr4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.53 Å. In the second 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. All Co–Co bond lengths are 2.63 Å. In the third 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 (2.48 Å) Co–Co bond lengths. In the fourth 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 one longer (2.46 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to four Pr and eight Co atoms to form a mixture of face, edge, and corner-sharing CoPr4Co8 cuboctahedra. Both Co–Pr bond lengths are 3.15 Å. There are two shorter (2.46 Å) and four longer (2.53 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded to five Pr and seven Co atoms to form a mixture of distorted face, edge, and corner-sharing CoPr5Co7 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.56 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to four Pr and eight Co atoms to form CoPr4Co8 cuboctahedra that share corners with sixteen CoPr5Co7 cuboctahedra, edges with ten CoPr4Co8 cuboctahedra, and faces with ten CoPr4Co8 cuboctahedra. Both Co–Co bond lengths are 2.48 Å.},
doi = {10.17188/1663826},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}