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Title: Materials Data on Na3VH6O7 by Materials Project

Abstract

Na3VH6O7 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with three equivalent VO4 tetrahedra, and edges with four equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Na–O bond distances ranging from 2.33–2.65 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with nine equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There is one shorter (1.73 Å) and three longer (1.76 Å) V–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.79 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three equivalent Na1+ and two H1+ atoms. In themore » second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one V5+, and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-643263
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; Na3VH6O7; H-Na-O-V
OSTI Identifier:
1280280
DOI:
10.17188/1280280

Citation Formats

The Materials Project. Materials Data on Na3VH6O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280280.
The Materials Project. Materials Data on Na3VH6O7 by Materials Project. United States. doi:10.17188/1280280.
The Materials Project. 2020. "Materials Data on Na3VH6O7 by Materials Project". United States. doi:10.17188/1280280. https://www.osti.gov/servlets/purl/1280280. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1280280,
title = {Materials Data on Na3VH6O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3VH6O7 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with three equivalent VO4 tetrahedra, and edges with four equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Na–O bond distances ranging from 2.33–2.65 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with nine equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There is one shorter (1.73 Å) and three longer (1.76 Å) V–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.79 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one V5+, and two H1+ atoms.},
doi = {10.17188/1280280},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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