Materials Data on FeAgBr4 by Materials Project

doi:10.17188/1680980

Title: Materials Data on FeAgBr4 by Materials Project

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Abstract

FeAgBr4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to four Br1- atoms to form FeBr4 tetrahedra that share corners with two equivalent AgBr6 octahedra and edges with two equivalent AgBr6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Fe–Br bond distances ranging from 2.35–2.39 Å. Ag1+ is bonded to six Br1- atoms to form AgBr6 octahedra that share corners with two equivalent AgBr6 octahedra, corners with two equivalent FeBr4 tetrahedra, an edgeedge with one AgBr6 octahedra, and edges with two equivalent FeBr4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ag–Br bond distances ranging from 2.76–3.15 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Fe3+ and one Ag1+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Ag1+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to one Fe3+ and one Ag1+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Fe3+ and two equivalent Ag1+more » atoms.« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-1212706

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; FeAgBr4; Ag-Br-Fe

OSTI Identifier:: 1680980

DOI:: https://doi.org/10.17188/1680980

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                    The Materials Project. Materials Data on FeAgBr4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680980.

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                    The Materials Project. Materials Data on FeAgBr4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680980

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                    The Materials Project. 2020.  
"Materials Data on FeAgBr4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680980.  https://www.osti.gov/servlets/purl/1680980. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1680980,

  title        = {Materials Data on FeAgBr4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeAgBr4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to four Br1- atoms to form FeBr4 tetrahedra that share corners with two equivalent AgBr6 octahedra and edges with two equivalent AgBr6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Fe–Br bond distances ranging from 2.35–2.39 Å. Ag1+ is bonded to six Br1- atoms to form AgBr6 octahedra that share corners with two equivalent AgBr6 octahedra, corners with two equivalent FeBr4 tetrahedra, an edgeedge with one AgBr6 octahedra, and edges with two equivalent FeBr4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ag–Br bond distances ranging from 2.76–3.15 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Fe3+ and one Ag1+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Ag1+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to one Fe3+ and one Ag1+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Fe3+ and two equivalent Ag1+ atoms.},

  doi          = {10.17188/1680980},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1680980

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