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Title: Materials Data on Ni2PdSe2 by Materials Project

Abstract

PdNi2Se2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.60 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.53 Å. In the third Pd2+ site, Pd2+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Pd–Se bond lengths are 2.70 Å. Ni1+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.35 Å) and two longer (2.41 Å) Ni–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Pd2+ and four equivalent Ni1+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Pd2+ and four equivalent Ni1+ atoms.

Publication Date:
Other Number(s):
mp-569983
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; Ni2PdSe2; Ni-Pd-Se
OSTI Identifier:
1275401
DOI:
10.17188/1275401

Citation Formats

The Materials Project. Materials Data on Ni2PdSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275401.
The Materials Project. Materials Data on Ni2PdSe2 by Materials Project. United States. doi:10.17188/1275401.
The Materials Project. 2020. "Materials Data on Ni2PdSe2 by Materials Project". United States. doi:10.17188/1275401. https://www.osti.gov/servlets/purl/1275401. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1275401,
title = {Materials Data on Ni2PdSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {PdNi2Se2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.60 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.53 Å. In the third Pd2+ site, Pd2+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Pd–Se bond lengths are 2.70 Å. Ni1+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.35 Å) and two longer (2.41 Å) Ni–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Pd2+ and four equivalent Ni1+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Pd2+ and four equivalent Ni1+ atoms.},
doi = {10.17188/1275401},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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