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Title: Materials Data on Na2FeO3 by Materials Project

Abstract

Na2FeO3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Na2FeO3 sheet oriented in the (1, 1, -2) direction. there are eight inequivalent Na sites. In the first Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 1.75–2.37 Å. In the second Na site, Na is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.60 Å) and one longer (1.74 Å) Na–O bond length. In the third Na site, Na is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.60 Å) and one longer (1.72 Å) Na–O bond length. In the fourth Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 1.75–2.37 Å. In the fifth Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 1.75–2.37 Å. In the sixth Na site, Na is bonded in a distorted linear geometry to two O atoms.more » There is one shorter (1.60 Å) and one longer (1.74 Å) Na–O bond length. In the seventh Na site, Na is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.60 Å) and one longer (1.73 Å) Na–O bond length. In the eighth Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 1.75–2.37 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.36 Å) and one longer (1.55 Å) Fe–O bond length. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.35 Å) and one longer (1.56 Å) Fe–O bond length. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.37 Å) and one longer (1.56 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.35 Å) and one longer (1.55 Å) Fe–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Na atoms. In the second O site, O is bonded in a distorted linear geometry to one Na and one Fe atom. In the third O site, O is bonded in a 2-coordinate geometry to two Na atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na and one Fe atom. In the fifth O site, O is bonded in a 2-coordinate geometry to three Na and one Fe atom. In the sixth O site, O is bonded in a 2-coordinate geometry to three Na and one Fe atom. In the seventh O site, O is bonded in a distorted linear geometry to one Na and one Fe atom. In the eighth O site, O is bonded in a 2-coordinate geometry to two Na atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to one Na and one Fe atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two Na atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to three Na and one Fe atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to three Na and one Fe atom.« less

Publication Date:
Other Number(s):
mp-779908
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; Na2FeO3; Fe-Na-O
OSTI Identifier:
1306630
DOI:
https://doi.org/10.17188/1306630

Citation Formats

The Materials Project. Materials Data on Na2FeO3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1306630.
The Materials Project. Materials Data on Na2FeO3 by Materials Project. United States. doi:https://doi.org/10.17188/1306630
The Materials Project. 2019. "Materials Data on Na2FeO3 by Materials Project". United States. doi:https://doi.org/10.17188/1306630. https://www.osti.gov/servlets/purl/1306630. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1306630,
title = {Materials Data on Na2FeO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2FeO3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Na2FeO3 sheet oriented in the (1, 1, -2) direction. there are eight inequivalent Na sites. In the first Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 1.75–2.37 Å. In the second Na site, Na is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.60 Å) and one longer (1.74 Å) Na–O bond length. In the third Na site, Na is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.60 Å) and one longer (1.72 Å) Na–O bond length. In the fourth Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 1.75–2.37 Å. In the fifth Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 1.75–2.37 Å. In the sixth Na site, Na is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.60 Å) and one longer (1.74 Å) Na–O bond length. In the seventh Na site, Na is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.60 Å) and one longer (1.73 Å) Na–O bond length. In the eighth Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 1.75–2.37 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.36 Å) and one longer (1.55 Å) Fe–O bond length. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.35 Å) and one longer (1.56 Å) Fe–O bond length. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.37 Å) and one longer (1.56 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.35 Å) and one longer (1.55 Å) Fe–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Na atoms. In the second O site, O is bonded in a distorted linear geometry to one Na and one Fe atom. In the third O site, O is bonded in a 2-coordinate geometry to two Na atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na and one Fe atom. In the fifth O site, O is bonded in a 2-coordinate geometry to three Na and one Fe atom. In the sixth O site, O is bonded in a 2-coordinate geometry to three Na and one Fe atom. In the seventh O site, O is bonded in a distorted linear geometry to one Na and one Fe atom. In the eighth O site, O is bonded in a 2-coordinate geometry to two Na atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to one Na and one Fe atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two Na atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to three Na and one Fe atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to three Na and one Fe atom.},
doi = {10.17188/1306630},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}