Materials Data on FeMo2H4NO8 by Materials Project

doi:10.17188/1680752

Title: Materials Data on FeMo2H4NO8 by Materials Project

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Abstract

Fe(MoO4)2NH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonium molecules and one Fe(MoO4)2 framework. In the Fe(MoO4)2 framework, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–37°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In themore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1202077

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; FeMo2H4NO8; Fe-H-Mo-N-O

OSTI Identifier:: 1680752

DOI:: https://doi.org/10.17188/1680752

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                    The Materials Project. Materials Data on FeMo2H4NO8 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1680752.

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                    The Materials Project. Materials Data on FeMo2H4NO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680752

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                    The Materials Project. 2019.  
"Materials Data on FeMo2H4NO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680752.  https://www.osti.gov/servlets/purl/1680752. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1680752,

  title        = {Materials Data on FeMo2H4NO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe(MoO4)2NH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonium molecules and one Fe(MoO4)2 framework. In the Fe(MoO4)2 framework, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–37°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom.},

  doi          = {10.17188/1680752},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1680752

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