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Title: Materials Data on Ba2H6Pt by Materials Project

Abstract

Ba2PtH6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve H+0.33- atoms. There are a spread of Ba–H bond distances ranging from 2.64–3.04 Å. Pt2- is bonded in a square co-planar geometry to four H+0.33- atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Pt–H bond length. There are three inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing HBa4 tetrahedra. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to four equivalent Ba2+ and one Pt2- atom. In the third H+0.33- site, H+0.33- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Pt2- atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-643253
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; Ba2H6Pt; Ba-H-Pt
OSTI Identifier:
1280276
DOI:
10.17188/1280276

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2H6Pt by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1280276.
Persson, Kristin, & Project, Materials. Materials Data on Ba2H6Pt by Materials Project. United States. doi:10.17188/1280276.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Ba2H6Pt by Materials Project". United States. doi:10.17188/1280276. https://www.osti.gov/servlets/purl/1280276. Pub date:Sat May 20 00:00:00 EDT 2017
@article{osti_1280276,
title = {Materials Data on Ba2H6Pt by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba2PtH6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve H+0.33- atoms. There are a spread of Ba–H bond distances ranging from 2.64–3.04 Å. Pt2- is bonded in a square co-planar geometry to four H+0.33- atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Pt–H bond length. There are three inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing HBa4 tetrahedra. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to four equivalent Ba2+ and one Pt2- atom. In the third H+0.33- site, H+0.33- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Pt2- atom.},
doi = {10.17188/1280276},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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