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Title: Materials Data on NaFe2(MoO5)2 by Materials Project

Abstract

NaFe2(MoO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are four shorter (2.45 Å) and two longer (2.74 Å) Na–O bond lengths. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Mo–O bond distances ranging from 1.73–1.90 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.86–2.13 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Mo and two equivalent Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to one Na,more » one Mo, and one Fe atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a water-like geometry to two equivalent Fe atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1104887
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaFe2(MoO5)2; Fe-Mo-Na-O
OSTI Identifier:
1710968
DOI:
https://doi.org/10.17188/1710968

Citation Formats

The Materials Project. Materials Data on NaFe2(MoO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1710968.
The Materials Project. Materials Data on NaFe2(MoO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1710968
The Materials Project. 2020. "Materials Data on NaFe2(MoO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1710968. https://www.osti.gov/servlets/purl/1710968. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1710968,
title = {Materials Data on NaFe2(MoO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaFe2(MoO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are four shorter (2.45 Å) and two longer (2.74 Å) Na–O bond lengths. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Mo–O bond distances ranging from 1.73–1.90 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.86–2.13 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Mo and two equivalent Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to one Na, one Mo, and one Fe atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a water-like geometry to two equivalent Fe atoms.},
doi = {10.17188/1710968},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}