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Title: Materials Data on NaH2Pd3 by Materials Project

Abstract

NaPd3H2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Na is bonded in a 4-coordinate geometry to ten Pd and two equivalent H atoms. There are two shorter (2.86 Å) and eight longer (2.96 Å) Na–Pd bond lengths. Both Na–H bond lengths are 2.48 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to two equivalent Na and two equivalent H atoms. Both Pd–H bond lengths are 1.86 Å. In the second Pd site, Pd is bonded to four equivalent Na and four equivalent H atoms to form distorted PdNa4H4 hexagonal bipyramids that share corners with eight equivalent PdNa4H4 hexagonal bipyramids, corners with eight equivalent HNaPd5 octahedra, edges with eight equivalent PdNa4H4 hexagonal bipyramids, and faces with four equivalent PdNa4H4 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–137°. All Pd–H bond lengths are 2.04 Å. H is bonded to one Na and five Pd atoms to form distorted HNaPd5 octahedra that share corners with eight equivalent PdNa4H4 hexagonal bipyramids, corners with six equivalent HNaPd5 octahedra, and edges with four equivalent HNaPd5 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-643273
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; NaH2Pd3; H-Na-Pd
OSTI Identifier:
1280285
DOI:
10.17188/1280285

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaH2Pd3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280285.
Persson, Kristin, & Project, Materials. Materials Data on NaH2Pd3 by Materials Project. United States. doi:10.17188/1280285.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaH2Pd3 by Materials Project". United States. doi:10.17188/1280285. https://www.osti.gov/servlets/purl/1280285. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1280285,
title = {Materials Data on NaH2Pd3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaPd3H2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Na is bonded in a 4-coordinate geometry to ten Pd and two equivalent H atoms. There are two shorter (2.86 Å) and eight longer (2.96 Å) Na–Pd bond lengths. Both Na–H bond lengths are 2.48 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to two equivalent Na and two equivalent H atoms. Both Pd–H bond lengths are 1.86 Å. In the second Pd site, Pd is bonded to four equivalent Na and four equivalent H atoms to form distorted PdNa4H4 hexagonal bipyramids that share corners with eight equivalent PdNa4H4 hexagonal bipyramids, corners with eight equivalent HNaPd5 octahedra, edges with eight equivalent PdNa4H4 hexagonal bipyramids, and faces with four equivalent PdNa4H4 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–137°. All Pd–H bond lengths are 2.04 Å. H is bonded to one Na and five Pd atoms to form distorted HNaPd5 octahedra that share corners with eight equivalent PdNa4H4 hexagonal bipyramids, corners with six equivalent HNaPd5 octahedra, and edges with four equivalent HNaPd5 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1280285},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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