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Title: Materials Data on Pr5Co19B6 by Materials Project

Abstract

Pr5Co19B6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Pr–Co bond lengths are 2.94 Å. All Pr–B bond lengths are 2.97 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Pr and six equivalent Co atoms. The Pr–Pr bond length is 3.34 Å. All Pr–Co bond lengths are 2.97 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to two Pr, twelve Co, and six equivalent B atoms. The Pr–Pr bond length is 3.10 Å. There are six shorter (2.90 Å) and six longer (3.00 Å) Pr–Co bond lengths. All Pr–B bond lengths are 2.97 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Pr, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.47 Å. Both Co–B bond lengths are 2.06 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and sixmore » Co atoms. All Co–Co bond lengths are 2.48 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Pr, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. In the fourth Co site, Co is bonded in a distorted square co-planar geometry to four equivalent Pr and four equivalent B atoms. All Co–B bond lengths are 2.08 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Pr and six Co atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-542034
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; Pr5Co19B6; B-Co-Pr
OSTI Identifier:
1266368
DOI:
https://doi.org/10.17188/1266368

Citation Formats

The Materials Project. Materials Data on Pr5Co19B6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1266368.
The Materials Project. Materials Data on Pr5Co19B6 by Materials Project. United States. doi:https://doi.org/10.17188/1266368
The Materials Project. 2017. "Materials Data on Pr5Co19B6 by Materials Project". United States. doi:https://doi.org/10.17188/1266368. https://www.osti.gov/servlets/purl/1266368. Pub date:Tue May 09 00:00:00 EDT 2017
@article{osti_1266368,
title = {Materials Data on Pr5Co19B6 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr5Co19B6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Pr–Co bond lengths are 2.94 Å. All Pr–B bond lengths are 2.97 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Pr and six equivalent Co atoms. The Pr–Pr bond length is 3.34 Å. All Pr–Co bond lengths are 2.97 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to two Pr, twelve Co, and six equivalent B atoms. The Pr–Pr bond length is 3.10 Å. There are six shorter (2.90 Å) and six longer (3.00 Å) Pr–Co bond lengths. All Pr–B bond lengths are 2.97 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Pr, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.47 Å. Both Co–B bond lengths are 2.06 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six Co atoms. All Co–Co bond lengths are 2.48 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Pr, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. In the fourth Co site, Co is bonded in a distorted square co-planar geometry to four equivalent Pr and four equivalent B atoms. All Co–B bond lengths are 2.08 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Pr and six Co atoms.},
doi = {10.17188/1266368},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}