Materials Data on Ba2Nb8O11 by Materials Project

doi:10.17188/1282140

Title: Materials Data on Ba2Nb8O11 by Materials Project

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Abstract

Ba2Nb8O11 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are eight shorter (2.91 Å) and two longer (3.00 Å) Ba–O bond lengths. There are three inequivalent Nb+2.25+ sites. In the first Nb+2.25+ site, Nb+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.13 Å) Nb–O bond lengths. In the second Nb+2.25+ site, Nb+2.25+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.12 Å. In the third Nb+2.25+ site, Nb+2.25+ is bonded to five O2- atoms to form corner-sharing NbO5 square pyramids. There are one shorter (2.09 Å) and four longer (2.13 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb+2.25+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three Nb+2.25+ atoms to form a mixture of distorted corner and edge-sharing OBa2Nb3 trigonal bipyramids. In the third O2- site, O2- is bonded in a square co-planarmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-753689

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; Ba2Nb8O11; Ba-Nb-O

OSTI Identifier:: 1282140

DOI:: https://doi.org/10.17188/1282140

Citation Formats


                    The Materials Project. Materials Data on Ba2Nb8O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282140.

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                    The Materials Project. Materials Data on Ba2Nb8O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282140

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                    The Materials Project. 2020.  
"Materials Data on Ba2Nb8O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282140.  https://www.osti.gov/servlets/purl/1282140. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1282140,

  title        = {Materials Data on Ba2Nb8O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Nb8O11 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are eight shorter (2.91 Å) and two longer (3.00 Å) Ba–O bond lengths. There are three inequivalent Nb+2.25+ sites. In the first Nb+2.25+ site, Nb+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.13 Å) Nb–O bond lengths. In the second Nb+2.25+ site, Nb+2.25+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.12 Å. In the third Nb+2.25+ site, Nb+2.25+ is bonded to five O2- atoms to form corner-sharing NbO5 square pyramids. There are one shorter (2.09 Å) and four longer (2.13 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb+2.25+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three Nb+2.25+ atoms to form a mixture of distorted corner and edge-sharing OBa2Nb3 trigonal bipyramids. In the third O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+2.25+ atoms.},

  doi          = {10.17188/1282140},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1282140

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