Materials Data on CuBi2Se3O11 by Materials Project

doi:10.17188/1694929

Title: Materials Data on CuBi2Se3O11 by Materials Project

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Abstract

CuBi2Se3O11 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.77–2.28 Å. Bi5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.73 Å. There are two inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.76 Å) and one longer (1.77 Å) Se–O bond length. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded to four equivalent Bi5+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1202656

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; CuBi2Se3O11; Bi-Cu-O-Se

OSTI Identifier:: 1694929

DOI:: https://doi.org/10.17188/1694929

Citation Formats


                    The Materials Project. Materials Data on CuBi2Se3O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1694929.

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                    The Materials Project. Materials Data on CuBi2Se3O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1694929

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                    The Materials Project. 2020.  
"Materials Data on CuBi2Se3O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1694929.  https://www.osti.gov/servlets/purl/1694929. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1694929,

  title        = {Materials Data on CuBi2Se3O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuBi2Se3O11 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.77–2.28 Å. Bi5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.73 Å. There are two inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.76 Å) and one longer (1.77 Å) Se–O bond length. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded to four equivalent Bi5+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi5+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi5+ and one Se+3.33+ atom.},

  doi          = {10.17188/1694929},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1694929

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