U.S. Department of EnergyOffice of Scientific and Technical Information
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°.
- Publication Date:
- Other Number(s):
- mp-1225046
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; B-Er-Pd; Er2BPd6; crystal structure
- OSTI Identifier:
- 1681573
- DOI:
- https://doi.org/10.17188/1681573
Citation Formats
Materials Data on Er2BPd6 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1681573.
Materials Data on Er2BPd6 by Materials Project. United States. doi:https://doi.org/10.17188/1681573
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:Sat Jan 12 23:00:00 EST 2019
@article{osti_1681573,
title = {Materials Data on Er2BPd6 by 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}
}