Materials Data on Bi2SeO6 by Materials Project

doi:10.17188/1289579

Title: Materials Data on Bi2SeO6 by Materials Project

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Abstract

Bi2SeO6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Bi3+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.89 Å. Se6+ is bonded to six O2- atoms to form corner-sharing SeO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.75 Å) and four longer (1.97 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Bi3+ and two equivalent Se6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Bi3+ and one Se6+ atom. In the third O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-754798

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; Bi2SeO6; Bi-O-Se

OSTI Identifier:: 1289579

DOI:: https://doi.org/10.17188/1289579

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                    The Materials Project. Materials Data on Bi2SeO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289579.

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                    The Materials Project. Materials Data on Bi2SeO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289579

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                    The Materials Project. 2020.  
"Materials Data on Bi2SeO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289579.  https://www.osti.gov/servlets/purl/1289579. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1289579,

  title        = {Materials Data on Bi2SeO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Bi2SeO6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Bi3+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.89 Å. Se6+ is bonded to six O2- atoms to form corner-sharing SeO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.75 Å) and four longer (1.97 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Bi3+ and two equivalent Se6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Bi3+ and one Se6+ atom. In the third O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.},

  doi          = {10.17188/1289579},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1289579

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