Materials Data on Fe3(AsO8)2 by Materials Project

doi:10.17188/1750151

Title: Materials Data on Fe3(AsO8)2 by Materials Project

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Abstract

Fe3(AsO8)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe3(AsO8)2 sheet oriented in the (0, -1, 1) direction. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four equivalent AsO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom.more »« less

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1190714

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; As-Fe-O; Fe3(AsO8)2; crystal structure

OSTI Identifier:: 1750151

DOI:: https://doi.org/10.17188/1750151

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                    Materials Data on Fe3(AsO8)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1750151.

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                    Materials Data on Fe3(AsO8)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1750151

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                    2020.  
"Materials Data on Fe3(AsO8)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1750151.  https://www.osti.gov/servlets/purl/1750151. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1750151,

  title        = {Materials Data on Fe3(AsO8)2 by Materials Project},

  
  abstractNote = {Fe3(AsO8)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe3(AsO8)2 sheet oriented in the (0, -1, 1) direction. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four equivalent AsO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to two equivalent Fe and one As atom.},

  doi          = {10.17188/1750151},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1750151

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