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Title: Materials Data on Er2BPd6 by Materials Project

Abstract

Er2Pd6B crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Pd atoms to form ErPd12 cuboctahedra that share corners with twelve equivalent ErPd12 cuboctahedra, faces with six equivalent ErPd12 cuboctahedra, and faces with four equivalent BPd6 octahedra. There are a spread of Er–Pd bond distances ranging from 2.89–3.03 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted single-bond geometry to four equivalent Er and one B atom. The Pd–B bond length is 2.10 Å. In the second Pd site, Pd is bonded to four equivalent Er and two equivalent B atoms to form a mixture of distorted edge, corner, and face-sharing PdEr4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pd–B bond lengths are 2.14 Å. In the third Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Er atoms. B is bonded to six Pd atoms to form BPd6 octahedra that share corners with four equivalent BPd6 octahedra and faces with eight equivalent ErPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Publication Date:
Other Number(s):
mp-1225046
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; Er2BPd6; B-Er-Pd
OSTI Identifier:
1681573
DOI:
https://doi.org/10.17188/1681573

Citation Formats

The Materials Project. Materials Data on Er2BPd6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1681573.
The Materials Project. Materials Data on Er2BPd6 by Materials Project. United States. doi:https://doi.org/10.17188/1681573
The Materials Project. 2019. "Materials Data on Er2BPd6 by Materials Project". United States. doi:https://doi.org/10.17188/1681573. https://www.osti.gov/servlets/purl/1681573. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1681573,
title = {Materials Data on Er2BPd6 by Materials Project},
author = {The Materials Project},
abstractNote = {Er2Pd6B crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Pd atoms to form ErPd12 cuboctahedra that share corners with twelve equivalent ErPd12 cuboctahedra, faces with six equivalent ErPd12 cuboctahedra, and faces with four equivalent BPd6 octahedra. There are a spread of Er–Pd bond distances ranging from 2.89–3.03 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted single-bond geometry to four equivalent Er and one B atom. The Pd–B bond length is 2.10 Å. In the second Pd site, Pd is bonded to four equivalent Er and two equivalent B atoms to form a mixture of distorted edge, corner, and face-sharing PdEr4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pd–B bond lengths are 2.14 Å. In the third Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Er atoms. B is bonded to six Pd atoms to form BPd6 octahedra that share corners with four equivalent BPd6 octahedra and faces with eight equivalent ErPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1681573},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}