Materials Data on Fe2Si2BiO9 by Materials Project

doi:10.17188/1687337

Title: Materials Data on Fe2Si2BiO9 by Materials Project

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Abstract

Fe2Si2BiO9 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Fe2Si2BiO9 sheet oriented in the (0, 0, 1) direction. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with three equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.08 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. Bi5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Bi–O bond lengths are 2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.50+ and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.50+ and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.50+ and one Si4+more »« less

Authors:: The Materials Project

Publication Date:: 2018-07-18

Other Number(s):: mp-1103601

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; Fe2Si2BiO9; Bi-Fe-O-Si

OSTI Identifier:: 1687337

DOI:: https://doi.org/10.17188/1687337

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                    The Materials Project. Materials Data on Fe2Si2BiO9 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1687337.

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                    The Materials Project. Materials Data on Fe2Si2BiO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1687337

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                    The Materials Project. 2018.  
"Materials Data on Fe2Si2BiO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1687337.  https://www.osti.gov/servlets/purl/1687337. Pub date:Wed Jul 18 00:00:00 EDT 2018

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@article{osti_1687337,

  title        = {Materials Data on Fe2Si2BiO9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe2Si2BiO9 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Fe2Si2BiO9 sheet oriented in the (0, 0, 1) direction. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with three equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.08 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. Bi5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Bi–O bond lengths are 2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.50+ and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.50+ and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.50+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Fe+2.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.},

  doi          = {10.17188/1687337},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1687337

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