Materials Data on Ba2FeGe2O7 by Materials Project

doi:10.17188/1757792

Title: Materials Data on Ba2FeGe2O7 by Materials Project

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Abstract

Ba2FeGe2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.04 Å. Fe2+ is bonded to four equivalent O2- atoms to form FeO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. All Fe–O bond lengths are 2.04 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent FeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded to three equivalent Ba2+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OBa3Ge tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe2+, and one Ge4+ atom.

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1190820

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; Ba2FeGe2O7; Ba-Fe-Ge-O

OSTI Identifier:: 1757792

DOI:: https://doi.org/10.17188/1757792

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                    The Materials Project. Materials Data on Ba2FeGe2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757792.

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                    The Materials Project. Materials Data on Ba2FeGe2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1757792

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                    The Materials Project. 2020.  
"Materials Data on Ba2FeGe2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1757792.  https://www.osti.gov/servlets/purl/1757792. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1757792,

  title        = {Materials Data on Ba2FeGe2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2FeGe2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.04 Å. Fe2+ is bonded to four equivalent O2- atoms to form FeO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. All Fe–O bond lengths are 2.04 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent FeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded to three equivalent Ba2+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OBa3Ge tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe2+, and one Ge4+ atom.},

  doi          = {10.17188/1757792},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1757792

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