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

Abstract

Na(FeO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.63 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.61 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.56 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. In the second Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the third Fe site, Femore » is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the fourth Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.05 Å. In the fifth Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–1.97 Å. In the sixth Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the seventh Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.95 Å. In the eighth Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.05 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to two Na and three Fe atoms to form distorted ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with three ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with three ONaFe3 trigonal pyramids. In the second O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with three ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids. In the third O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with three ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with three ONaFe3 trigonal pyramids. In the fourth O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with three ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids. In the fifth O site, O is bonded to one Na and three Fe atoms to form distorted ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with six ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the sixth O site, O is bonded to one Na and three Fe atoms to form distorted ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the seventh O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with six ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the eighth O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with five ONaFe3 trigonal pyramids, and edges with four ONa2Fe3 trigonal bipyramids. In the ninth O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the tenth O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with six ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na and three Fe atoms. In the twelfth O site, O is bonded to one Na and three Fe atoms to form distorted ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with five ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the thirteenth O site, O is bonded to two Na and three Fe atoms to form distorted ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with three ONaFe3 trigonal pyramids. In the fourteenth O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with three ONaFe3 trigonal pyramids. In the fifteenth O site, O is bonded to two Na and three Fe atoms to form distorted ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids. In the sixteenth O site, O is bonded to two Na and three Fe atoms to form distorted ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1308597
Report Number(s):
mp-850232
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Na(FeO2)2; Fe-Na-O

Citation Formats

The Materials Project. Materials Data on Na(FeO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308597.
The Materials Project. Materials Data on Na(FeO2)2 by Materials Project. United States. https://doi.org/10.17188/1308597
The Materials Project. 2020. "Materials Data on Na(FeO2)2 by Materials Project". United States. https://doi.org/10.17188/1308597. https://www.osti.gov/servlets/purl/1308597.
@article{osti_1308597,
title = {Materials Data on Na(FeO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na(FeO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.63 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.61 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.56 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. In the second Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the third Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the fourth Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.05 Å. In the fifth Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–1.97 Å. In the sixth Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the seventh Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.95 Å. In the eighth Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.05 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to two Na and three Fe atoms to form distorted ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with three ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with three ONaFe3 trigonal pyramids. In the second O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with three ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids. In the third O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with three ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with three ONaFe3 trigonal pyramids. In the fourth O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with three ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids. In the fifth O site, O is bonded to one Na and three Fe atoms to form distorted ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with six ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the sixth O site, O is bonded to one Na and three Fe atoms to form distorted ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the seventh O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with six ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the eighth O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with five ONaFe3 trigonal pyramids, and edges with four ONa2Fe3 trigonal bipyramids. In the ninth O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the tenth O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with six ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na and three Fe atoms. In the twelfth O site, O is bonded to one Na and three Fe atoms to form distorted ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with five ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the thirteenth O site, O is bonded to two Na and three Fe atoms to form distorted ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with three ONaFe3 trigonal pyramids. In the fourteenth O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with three ONaFe3 trigonal pyramids. In the fifteenth O site, O is bonded to two Na and three Fe atoms to form distorted ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids. In the sixteenth O site, O is bonded to two Na and three Fe atoms to form distorted ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids.},
doi = {10.17188/1308597},
url = {https://www.osti.gov/biblio/1308597}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jun 04 00:00:00 EDT 2020},
month = {Thu Jun 04 00:00:00 EDT 2020}
}