U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Pd34Se11 by Materials Project
Abstract
Pd34Se11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seventeen inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to three Se atoms. There are a spread of Pd–Se bond distances ranging from 2.47–3.04 Å. In the second Pd site, Pd is bonded in a distorted water-like geometry to two Se atoms. Both Pd–Se bond lengths are 2.54 Å. In the third Pd site, Pd is bonded in a distorted bent 150 degrees geometry to two equivalent Se atoms. There are one shorter (2.48 Å) and one longer (2.55 Å) Pd–Se bond lengths. In the fourth Pd site, Pd is bonded in a distorted bent 150 degrees geometry to two Se atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) Pd–Se bond lengths. In the fifth Pd site, Pd is bonded in a distorted bent 150 degrees geometry to two Se atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) Pd–Se bond lengths. In the sixth Pd site, Pd is bonded in a distorted bent 150 degrees geometry to two Se atoms. There are one shorter (2.47 Å) and one longer (2.49 Å)more »
- Publication Date:
- Other Number(s):
- mp-568593
- 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; Pd-Se; Pd34Se11; crystal structure
- OSTI Identifier:
- 1274533
- DOI:
- https://doi.org/10.17188/1274533
Citation Formats
Materials Data on Pd34Se11 by Materials Project. United States: N. p., 2014.
Web. doi:10.17188/1274533.
Materials Data on Pd34Se11 by Materials Project. United States. doi:https://doi.org/10.17188/1274533
2014.
"Materials Data on Pd34Se11 by Materials Project". United States. doi:https://doi.org/10.17188/1274533. https://www.osti.gov/servlets/purl/1274533. Pub date:Fri Feb 21 23:00:00 EST 2014
@article{osti_1274533,
title = {Materials Data on Pd34Se11 by Materials Project},
abstractNote = {Pd34Se11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seventeen inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to three Se atoms. There are a spread of Pd–Se bond distances ranging from 2.47–3.04 Å. In the second Pd site, Pd is bonded in a distorted water-like geometry to two Se atoms. Both Pd–Se bond lengths are 2.54 Å. In the third Pd site, Pd is bonded in a distorted bent 150 degrees geometry to two equivalent Se atoms. There are one shorter (2.48 Å) and one longer (2.55 Å) Pd–Se bond lengths. In the fourth Pd site, Pd is bonded in a distorted bent 150 degrees geometry to two Se atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) Pd–Se bond lengths. In the fifth Pd site, Pd is bonded in a distorted bent 150 degrees geometry to two Se atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) Pd–Se bond lengths. In the sixth Pd site, Pd is bonded in a distorted bent 150 degrees geometry to two Se atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) Pd–Se bond lengths. In the seventh Pd site, Pd is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Pd–Se bond distances ranging from 2.50–2.68 Å. In the eighth Pd site, Pd is bonded in a distorted bent 120 degrees geometry to two Se atoms. There are one shorter (2.47 Å) and one longer (2.50 Å) Pd–Se bond lengths. In the ninth Pd site, Pd is bonded in a 1-coordinate geometry to three Se atoms. There are a spread of Pd–Se bond distances ranging from 2.47–2.79 Å. In the tenth Pd site, Pd is bonded in a distorted linear geometry to two Se atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Pd–Se bond lengths. In the eleventh Pd site, Pd is bonded in a 2-coordinate geometry to three Se atoms. There are a spread of Pd–Se bond distances ranging from 2.49–2.81 Å. In the twelfth Pd site, Pd is bonded in a 2-coordinate geometry to three Se atoms. There are a spread of Pd–Se bond distances ranging from 2.48–2.87 Å. In the thirteenth Pd site, Pd is bonded in a distorted bent 120 degrees geometry to two equivalent Se atoms. There are one shorter (2.51 Å) and one longer (2.55 Å) Pd–Se bond lengths. In the fourteenth Pd site, Pd is bonded in a distorted bent 150 degrees geometry to two Se atoms. There are one shorter (2.46 Å) and one longer (2.50 Å) Pd–Se bond lengths. In the fifteenth Pd site, Pd is bonded in a 3-coordinate geometry to four Se atoms. There are a spread of Pd–Se bond distances ranging from 2.55–3.02 Å. In the sixteenth Pd site, Pd is bonded in a distorted bent 150 degrees geometry to two Se atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Pd–Se bond lengths. In the seventeenth Pd site, Pd is bonded in a distorted linear geometry to two Se atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Pd–Se bond lengths. There are six inequivalent Se sites. In the first Se site, Se is bonded in a 9-coordinate geometry to eight Pd atoms. In the second Se site, Se is bonded in a 7-coordinate geometry to seven Pd atoms. In the third Se site, Se is bonded in a 7-coordinate geometry to seven Pd atoms. In the fourth Se site, Se is bonded in a 7-coordinate geometry to seven Pd atoms. In the fifth Se site, Se is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the sixth Se site, Se is bonded in a 8-coordinate geometry to eight Pd atoms.},
doi = {10.17188/1274533},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}
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