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Title: Materials Data on H6W by Materials Project

Abstract

(WH5)2H2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two hydrogen molecules and one WH5 sheet oriented in the (0, 0, 1) direction. In the WH5 sheet, W2+ is bonded in a 10-coordinate geometry to ten H+0.33- atoms. There are a spread of W–H bond distances ranging from 1.68–2.05 Å. There are five inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a bent 120 degrees geometry to two equivalent W2+ atoms. In the second H+0.33- site, H+0.33- is bonded in a water-like geometry to two equivalent W2+ atoms. In the third H+0.33- site, H+0.33- is bonded in a water-like geometry to two equivalent W2+ atoms. In the fourth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one W2+ atom. In the fifth H+0.33- site, H+0.33- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.

Publication Date:
Other Number(s):
mp-1104418
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; H6W; H-W
OSTI Identifier:
1710073
DOI:
https://doi.org/10.17188/1710073

Citation Formats

The Materials Project. Materials Data on H6W by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1710073.
The Materials Project. Materials Data on H6W by Materials Project. United States. doi:https://doi.org/10.17188/1710073
The Materials Project. 2020. "Materials Data on H6W by Materials Project". United States. doi:https://doi.org/10.17188/1710073. https://www.osti.gov/servlets/purl/1710073. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1710073,
title = {Materials Data on H6W by Materials Project},
author = {The Materials Project},
abstractNote = {(WH5)2H2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two hydrogen molecules and one WH5 sheet oriented in the (0, 0, 1) direction. In the WH5 sheet, W2+ is bonded in a 10-coordinate geometry to ten H+0.33- atoms. There are a spread of W–H bond distances ranging from 1.68–2.05 Å. There are five inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a bent 120 degrees geometry to two equivalent W2+ atoms. In the second H+0.33- site, H+0.33- is bonded in a water-like geometry to two equivalent W2+ atoms. In the third H+0.33- site, H+0.33- is bonded in a water-like geometry to two equivalent W2+ atoms. In the fourth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one W2+ atom. In the fifth H+0.33- site, H+0.33- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.},
doi = {10.17188/1710073},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}