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Title: Materials Data on BaNaH3Pd by Materials Project

Abstract

NaBaPdH3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to six equivalent H atoms to form NaH6 octahedra that share corners with six equivalent PdBa2H3 trigonal bipyramids, edges with six equivalent BaH6Pd2 hexagonal bipyramids, and faces with two equivalent NaH6 octahedra. All Na–H bond lengths are 2.36 Å. Ba is bonded to two equivalent Pd and six equivalent H atoms to form BaH6Pd2 hexagonal bipyramids that share corners with eight equivalent BaH6Pd2 hexagonal bipyramids, corners with six equivalent HBa2Na2Pd trigonal bipyramids, edges with six equivalent NaH6 octahedra, and edges with three equivalent PdBa2H3 trigonal bipyramids. Both Ba–Pd bond lengths are 3.10 Å. All Ba–H bond lengths are 3.04 Å. Pd is bonded to two equivalent Ba and three equivalent H atoms to form PdBa2H3 trigonal bipyramids that share corners with six equivalent NaH6 octahedra, corners with two equivalent PdBa2H3 trigonal bipyramids, corners with twelve equivalent HBa2Na2Pd trigonal bipyramids, and edges with three equivalent BaH6Pd2 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. All Pd–H bond lengths are 1.74 Å. H is bonded to two equivalent Na, two equivalent Ba, and one Pd atom to form distorted HBa2Na2Pd trigonal bipyramids that share corners withmore » two equivalent BaH6Pd2 hexagonal bipyramids, corners with four equivalent PdBa2H3 trigonal bipyramids, corners with twelve equivalent HBa2Na2Pd trigonal bipyramids, edges with two equivalent HBa2Na2Pd trigonal bipyramids, and faces with two equivalent HBa2Na2Pd trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-862693
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; BaNaH3Pd; Ba-H-Na-Pd
OSTI Identifier:
1309534
DOI:
https://doi.org/10.17188/1309534

Citation Formats

The Materials Project. Materials Data on BaNaH3Pd by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1309534.
The Materials Project. Materials Data on BaNaH3Pd by Materials Project. United States. doi:https://doi.org/10.17188/1309534
The Materials Project. 2017. "Materials Data on BaNaH3Pd by Materials Project". United States. doi:https://doi.org/10.17188/1309534. https://www.osti.gov/servlets/purl/1309534. Pub date:Tue May 09 00:00:00 EDT 2017
@article{osti_1309534,
title = {Materials Data on BaNaH3Pd by Materials Project},
author = {The Materials Project},
abstractNote = {NaBaPdH3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to six equivalent H atoms to form NaH6 octahedra that share corners with six equivalent PdBa2H3 trigonal bipyramids, edges with six equivalent BaH6Pd2 hexagonal bipyramids, and faces with two equivalent NaH6 octahedra. All Na–H bond lengths are 2.36 Å. Ba is bonded to two equivalent Pd and six equivalent H atoms to form BaH6Pd2 hexagonal bipyramids that share corners with eight equivalent BaH6Pd2 hexagonal bipyramids, corners with six equivalent HBa2Na2Pd trigonal bipyramids, edges with six equivalent NaH6 octahedra, and edges with three equivalent PdBa2H3 trigonal bipyramids. Both Ba–Pd bond lengths are 3.10 Å. All Ba–H bond lengths are 3.04 Å. Pd is bonded to two equivalent Ba and three equivalent H atoms to form PdBa2H3 trigonal bipyramids that share corners with six equivalent NaH6 octahedra, corners with two equivalent PdBa2H3 trigonal bipyramids, corners with twelve equivalent HBa2Na2Pd trigonal bipyramids, and edges with three equivalent BaH6Pd2 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. All Pd–H bond lengths are 1.74 Å. H is bonded to two equivalent Na, two equivalent Ba, and one Pd atom to form distorted HBa2Na2Pd trigonal bipyramids that share corners with two equivalent BaH6Pd2 hexagonal bipyramids, corners with four equivalent PdBa2H3 trigonal bipyramids, corners with twelve equivalent HBa2Na2Pd trigonal bipyramids, edges with two equivalent HBa2Na2Pd trigonal bipyramids, and faces with two equivalent HBa2Na2Pd trigonal bipyramids.},
doi = {10.17188/1309534},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}