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Title: Materials Data on Na3MoO4F by Materials Project

Abstract

Na3MoO4F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form distorted NaO4F2 octahedra that share corners with two equivalent NaO4F2 octahedra, corners with four equivalent NaO4F2 pentagonal pyramids, corners with four equivalent MoO4 tetrahedra, and faces with four equivalent NaO4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Na–O bond distances ranging from 2.42–2.60 Å. There are one shorter (2.26 Å) and one longer (2.44 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form distorted NaO4F2 pentagonal pyramids that share corners with two equivalent NaO4F2 octahedra, corners with three equivalent NaO4F2 pentagonal pyramids, corners with four equivalent MoO4 tetrahedra, edges with two equivalent NaO4F2 pentagonal pyramids, faces with two equivalent NaO4F2 octahedra, and a faceface with one NaO4F2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 71–76°. There are a spread of Na–O bond distances ranging from 2.38–2.72 Å. There are one shorter (2.31 Å) and one longer (2.37 Å) Na–F bond lengths. Mo6+more » is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent NaO4F2 octahedra and corners with eight equivalent NaO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form ONa3Mo tetrahedra that share corners with six equivalent FNa6 octahedra. The corner-sharing octahedra tilt angles range from 11–64°. F1- is bonded to six Na1+ atoms to form FNa6 octahedra that share corners with six equivalent ONa3Mo tetrahedra and faces with two equivalent FNa6 octahedra.« less

Publication Date:
Other Number(s):
mp-1194849
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; Na3MoO4F; F-Mo-Na-O
OSTI Identifier:
1743832
DOI:
https://doi.org/10.17188/1743832

Citation Formats

The Materials Project. Materials Data on Na3MoO4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743832.
The Materials Project. Materials Data on Na3MoO4F by Materials Project. United States. doi:https://doi.org/10.17188/1743832
The Materials Project. 2020. "Materials Data on Na3MoO4F by Materials Project". United States. doi:https://doi.org/10.17188/1743832. https://www.osti.gov/servlets/purl/1743832. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1743832,
title = {Materials Data on Na3MoO4F by Materials Project},
author = {The Materials Project},
abstractNote = {Na3MoO4F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form distorted NaO4F2 octahedra that share corners with two equivalent NaO4F2 octahedra, corners with four equivalent NaO4F2 pentagonal pyramids, corners with four equivalent MoO4 tetrahedra, and faces with four equivalent NaO4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Na–O bond distances ranging from 2.42–2.60 Å. There are one shorter (2.26 Å) and one longer (2.44 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form distorted NaO4F2 pentagonal pyramids that share corners with two equivalent NaO4F2 octahedra, corners with three equivalent NaO4F2 pentagonal pyramids, corners with four equivalent MoO4 tetrahedra, edges with two equivalent NaO4F2 pentagonal pyramids, faces with two equivalent NaO4F2 octahedra, and a faceface with one NaO4F2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 71–76°. There are a spread of Na–O bond distances ranging from 2.38–2.72 Å. There are one shorter (2.31 Å) and one longer (2.37 Å) Na–F bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent NaO4F2 octahedra and corners with eight equivalent NaO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form ONa3Mo tetrahedra that share corners with six equivalent FNa6 octahedra. The corner-sharing octahedra tilt angles range from 11–64°. F1- is bonded to six Na1+ atoms to form FNa6 octahedra that share corners with six equivalent ONa3Mo tetrahedra and faces with two equivalent FNa6 octahedra.},
doi = {10.17188/1743832},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}