Materials Data on LaBiSe2O by Materials Project

doi:10.17188/1664261

Title: Materials Data on LaBiSe2O by Materials Project

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Abstract

LaOBiSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All La–Se bond lengths are 3.34 Å. All La–O bond lengths are 2.40 Å. Bi3+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Bi–Se bond distances ranging from 2.66–3.55 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent La3+ and one Bi3+ atom. In the second Se2- site, Se2- is bonded to five equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SeBi5 square pyramids. O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-1078431

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; LaBiSe2O; Bi-La-O-Se

OSTI Identifier:: 1664261

DOI:: https://doi.org/10.17188/1664261

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                    The Materials Project. Materials Data on LaBiSe2O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1664261.

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                    The Materials Project. Materials Data on LaBiSe2O by Materials Project.  United States.  doi:https://doi.org/10.17188/1664261

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                    The Materials Project. 2020.  
"Materials Data on LaBiSe2O by Materials Project".  United States.  doi:https://doi.org/10.17188/1664261.  https://www.osti.gov/servlets/purl/1664261. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1664261,

  title        = {Materials Data on LaBiSe2O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaOBiSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All La–Se bond lengths are 3.34 Å. All La–O bond lengths are 2.40 Å. Bi3+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Bi–Se bond distances ranging from 2.66–3.55 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent La3+ and one Bi3+ atom. In the second Se2- site, Se2- is bonded to five equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SeBi5 square pyramids. O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.},

  doi          = {10.17188/1664261},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1664261

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