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Title: Materials Data on Pd17Se15 by Materials Project

Abstract

Pd17Se15 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four Se atoms. There are one shorter (2.46 Å) and three longer (2.54 Å) Pd–Se bond lengths. In the second Pd site, Pd is bonded in an octahedral geometry to six equivalent Se atoms. All Pd–Se bond lengths are 2.59 Å. In the third Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to one Pd and four equivalent Se atoms. The Pd–Pd bond length is 2.80 Å. All Pd–Se bond lengths are 2.48 Å. In the fourth Pd site, Pd is bonded to two equivalent Pd and four equivalent Se atoms to form distorted PdPd2Se4 octahedra that share corners with eight equivalent SePd4 tetrahedra. All Pd–Se bond lengths are 2.58 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to five Pd atoms. In the second Se site, Se is bonded to four Pd atoms to form distorted SePd4 tetrahedra that share corners with two equivalent PdPd2Se4 octahedra and corners with six equivalent SePd4more » tetrahedra. The corner-sharing octahedral tilt angles are 88°. In the third Se site, Se is bonded in a 5-coordinate geometry to five Pd atoms.« less

Publication Date:
Other Number(s):
mp-21765
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; Pd17Se15; Pd-Se
OSTI Identifier:
1197156
DOI:
https://doi.org/10.17188/1197156

Citation Formats

The Materials Project. Materials Data on Pd17Se15 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1197156.
The Materials Project. Materials Data on Pd17Se15 by Materials Project. United States. doi:https://doi.org/10.17188/1197156
The Materials Project. 2017. "Materials Data on Pd17Se15 by Materials Project". United States. doi:https://doi.org/10.17188/1197156. https://www.osti.gov/servlets/purl/1197156. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1197156,
title = {Materials Data on Pd17Se15 by Materials Project},
author = {The Materials Project},
abstractNote = {Pd17Se15 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four Se atoms. There are one shorter (2.46 Å) and three longer (2.54 Å) Pd–Se bond lengths. In the second Pd site, Pd is bonded in an octahedral geometry to six equivalent Se atoms. All Pd–Se bond lengths are 2.59 Å. In the third Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to one Pd and four equivalent Se atoms. The Pd–Pd bond length is 2.80 Å. All Pd–Se bond lengths are 2.48 Å. In the fourth Pd site, Pd is bonded to two equivalent Pd and four equivalent Se atoms to form distorted PdPd2Se4 octahedra that share corners with eight equivalent SePd4 tetrahedra. All Pd–Se bond lengths are 2.58 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to five Pd atoms. In the second Se site, Se is bonded to four Pd atoms to form distorted SePd4 tetrahedra that share corners with two equivalent PdPd2Se4 octahedra and corners with six equivalent SePd4 tetrahedra. The corner-sharing octahedral tilt angles are 88°. In the third Se site, Se is bonded in a 5-coordinate geometry to five Pd atoms.},
doi = {10.17188/1197156},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}