Materials Data on NaAl3Fe6(SO19)2 by Materials Project

doi:10.17188/1705712

Title: Materials Data on NaAl3Fe6(SO19)2 by Materials Project

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Abstract

NaO4Fe3AlO8(FeO2)3(AlO2)2(SO4)2(O2)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two aluminum;dihydrate molecules, four hydrogen peroxide molecules, three iron dihydroxide molecules, two sulfuric acid molecules, one Fe3AlO8 cluster, and one NaO4 cluster. In the Fe3AlO8 cluster, there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.56 Å) and one longer (1.57 Å) Fe–O bond length. In the second Fe site, Fe is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Fe–O bond distances ranging from 1.47–2.00 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Fe–O bond distances ranging from 1.53–2.43 Å. Al is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Al–O bond distances ranging from 1.48–2.02 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Fe atom. In the second O site, O is bonded in a 1-coordinate geometry to one Fe atom. In the third O site,more »« less

Publication Date:: 2019-01-10

Other Number(s):: mp-1181360

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Al-Fe-Na-O-S; NaAl3Fe6(SO19)2; crystal structure

OSTI Identifier:: 1705712

DOI:: https://doi.org/10.17188/1705712

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                    Materials Data on NaAl3Fe6(SO19)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1705712.

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                    Materials Data on NaAl3Fe6(SO19)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705712

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                    2019.  
"Materials Data on NaAl3Fe6(SO19)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705712.  https://www.osti.gov/servlets/purl/1705712. Pub date:Thu Jan 10 23:00:00 EST 2019

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@article{osti_1705712,

  title        = {Materials Data on NaAl3Fe6(SO19)2 by Materials Project},

  
  abstractNote = {NaO4Fe3AlO8(FeO2)3(AlO2)2(SO4)2(O2)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two aluminum;dihydrate molecules, four hydrogen peroxide molecules, three iron dihydroxide molecules, two sulfuric acid molecules, one Fe3AlO8 cluster, and one NaO4 cluster. In the Fe3AlO8 cluster, there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.56 Å) and one longer (1.57 Å) Fe–O bond length. In the second Fe site, Fe is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Fe–O bond distances ranging from 1.47–2.00 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Fe–O bond distances ranging from 1.53–2.43 Å. Al is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Al–O bond distances ranging from 1.48–2.02 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Fe atom. In the second O site, O is bonded in a 1-coordinate geometry to one Fe atom. In the third O site, O is bonded in a distorted single-bond geometry to one Al atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Fe and one Al atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Fe atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to one Fe atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Fe atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Al atom. In the NaO4 cluster, Na is bonded in a linear geometry to two O atoms. There is one shorter (1.88 Å) and one longer (1.91 Å) Na–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.16 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.16 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom.},

  doi          = {10.17188/1705712},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1705712

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