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Title: Materials Data on NaV3F10 by Materials Project

Abstract

NaV3F10 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent VF6 octahedra and edges with six VF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Na–F bond distances ranging from 2.13–2.86 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six equivalent VF6 octahedra and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–34°. There are a spread of V–F bond distances ranging from 1.97–1.99 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one NaF8 hexagonal bipyramid, corners with five VF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–36°. There are a spread of V–F bond distances ranging from 1.86–2.02 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Na1+ and one V3+ atom. Inmore » the second F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent V3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two V3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two V3+ atoms.« less

Publication Date:
Other Number(s):
mp-1120795
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; NaV3F10; F-Na-V
OSTI Identifier:
1662965
DOI:
https://doi.org/10.17188/1662965

Citation Formats

The Materials Project. Materials Data on NaV3F10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662965.
The Materials Project. Materials Data on NaV3F10 by Materials Project. United States. doi:https://doi.org/10.17188/1662965
The Materials Project. 2020. "Materials Data on NaV3F10 by Materials Project". United States. doi:https://doi.org/10.17188/1662965. https://www.osti.gov/servlets/purl/1662965. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1662965,
title = {Materials Data on NaV3F10 by Materials Project},
author = {The Materials Project},
abstractNote = {NaV3F10 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent VF6 octahedra and edges with six VF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Na–F bond distances ranging from 2.13–2.86 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six equivalent VF6 octahedra and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–34°. There are a spread of V–F bond distances ranging from 1.97–1.99 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one NaF8 hexagonal bipyramid, corners with five VF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–36°. There are a spread of V–F bond distances ranging from 1.86–2.02 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Na1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent V3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two V3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two V3+ atoms.},
doi = {10.17188/1662965},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}