Materials Data on Na2Bi5AuO11 by Materials Project

doi:10.17188/1270035

Title: Materials Data on Na2Bi5AuO11 by Materials Project

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Abstract

Na2AuBi5O11 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.55 Å. Au5+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two equivalent BiO6 octahedra, a cornercorner with one BiO5 square pyramid, and edges with two equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Bi–O bond distances ranging from 2.15–2.49 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with eight equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.14 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture ofmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-557830

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; Na2Bi5AuO11; Au-Bi-Na-O

OSTI Identifier:: 1270035

DOI:: https://doi.org/10.17188/1270035

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                    The Materials Project. Materials Data on Na2Bi5AuO11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270035.

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                    The Materials Project. Materials Data on Na2Bi5AuO11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270035

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                    The Materials Project. 2020.  
"Materials Data on Na2Bi5AuO11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270035.  https://www.osti.gov/servlets/purl/1270035. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1270035,

  title        = {Materials Data on Na2Bi5AuO11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2AuBi5O11 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.55 Å. Au5+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two equivalent BiO6 octahedra, a cornercorner with one BiO5 square pyramid, and edges with two equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Bi–O bond distances ranging from 2.15–2.49 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with eight equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.14 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing ONaBi3 tetrahedra. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+, one Au5+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Bi3+ atoms to form corner-sharing ONa2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Bi3+ atoms.},

  doi          = {10.17188/1270035},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1270035

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