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Title: Materials Data on Na(FeO2)2 by Materials Project

Abstract

Na(FeO2)2 is Spinel structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are two shorter (2.14 Å) and two longer (2.18 Å) Na–O bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.06 Å) and two longer (2.08 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with six FeO6 octahedra. There is two shorter (1.92 Å) and four longer (1.98 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with six FeO6 octahedra. There is two shorter (1.92 Å) and four longer (1.97 Å) Fe–O bond length. There are three inequivalent O sites.more » In the first O site, O is bonded to one Na and three Fe atoms to form a mixture of edge and corner-sharing ONaFe3 tetrahedra. In the second O site, O is bonded to one Na and three Fe atoms to form a mixture of distorted edge and corner-sharing ONaFe3 tetrahedra. In the third O site, O is bonded to one Na and three Fe atoms to form a mixture of edge and corner-sharing ONaFe3 tetrahedra.« less

Publication Date:
Other Number(s):
mp-764034
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; Na(FeO2)2; Fe-Na-O
OSTI Identifier:
1294239
DOI:
https://doi.org/10.17188/1294239

Citation Formats

The Materials Project. Materials Data on Na(FeO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1294239.
The Materials Project. Materials Data on Na(FeO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1294239
The Materials Project. 2020. "Materials Data on Na(FeO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1294239. https://www.osti.gov/servlets/purl/1294239. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1294239,
title = {Materials Data on Na(FeO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na(FeO2)2 is Spinel structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are two shorter (2.14 Å) and two longer (2.18 Å) Na–O bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.06 Å) and two longer (2.08 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with six FeO6 octahedra. There is two shorter (1.92 Å) and four longer (1.98 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with six FeO6 octahedra. There is two shorter (1.92 Å) and four longer (1.97 Å) Fe–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to one Na and three Fe atoms to form a mixture of edge and corner-sharing ONaFe3 tetrahedra. In the second O site, O is bonded to one Na and three Fe atoms to form a mixture of distorted edge and corner-sharing ONaFe3 tetrahedra. In the third O site, O is bonded to one Na and three Fe atoms to form a mixture of edge and corner-sharing ONaFe3 tetrahedra.},
doi = {10.17188/1294239},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}