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Title: Materials Data on Na2Hf(HO)6 by Materials Project

Abstract

Na2Hf(HO)6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Na2Hf(HO)6 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share edges with three equivalent NaO6 octahedra and edges with three equivalent HfO6 octahedra. There are three shorter (2.46 Å) and three longer (2.47 Å) Na–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share edges with six equivalent NaO6 octahedra. All Hf–O bond lengths are 2.09 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Hf4+, and one H1+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-643896
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; Na2Hf(HO)6; H-Hf-Na-O
OSTI Identifier:
1280372
DOI:
10.17188/1280372

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na2Hf(HO)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280372.
Persson, Kristin, & Project, Materials. Materials Data on Na2Hf(HO)6 by Materials Project. United States. doi:10.17188/1280372.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na2Hf(HO)6 by Materials Project". United States. doi:10.17188/1280372. https://www.osti.gov/servlets/purl/1280372. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1280372,
title = {Materials Data on Na2Hf(HO)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na2Hf(HO)6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Na2Hf(HO)6 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share edges with three equivalent NaO6 octahedra and edges with three equivalent HfO6 octahedra. There are three shorter (2.46 Å) and three longer (2.47 Å) Na–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share edges with six equivalent NaO6 octahedra. All Hf–O bond lengths are 2.09 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Hf4+, and one H1+ atom.},
doi = {10.17188/1280372},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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