Materials Data on KNaLaTaO5 by Materials Project

doi:10.17188/1309274

Title: Materials Data on KNaLaTaO5 by Materials Project

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Abstract

LaKNaTaO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All K–O bond lengths are 2.94 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent TaO5 trigonal bipyramids. There are one shorter (2.28 Å) and four longer (2.35 Å) Na–O bond lengths. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All La–O bond lengths are 2.54 Å. Ta5+ is bonded to five O2- atoms to form distorted TaO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids. There is one shorter (1.86 Å) and four longer (1.98 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+, one Na1+, and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OK4NaTa octahedra. The corner-sharing octahedral tilt angles are 10°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent La3+, and one Ta5+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-861868

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; KNaLaTaO5; K-La-Na-O-Ta

OSTI Identifier:: 1309274

DOI:: https://doi.org/10.17188/1309274

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                    The Materials Project. Materials Data on KNaLaTaO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1309274.

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                    The Materials Project. Materials Data on KNaLaTaO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1309274

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                    The Materials Project. 2020.  
"Materials Data on KNaLaTaO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1309274.  https://www.osti.gov/servlets/purl/1309274. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1309274,

  title        = {Materials Data on KNaLaTaO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaKNaTaO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All K–O bond lengths are 2.94 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent TaO5 trigonal bipyramids. There are one shorter (2.28 Å) and four longer (2.35 Å) Na–O bond lengths. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All La–O bond lengths are 2.54 Å. Ta5+ is bonded to five O2- atoms to form distorted TaO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids. There is one shorter (1.86 Å) and four longer (1.98 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+, one Na1+, and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OK4NaTa octahedra. The corner-sharing octahedral tilt angles are 10°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent La3+, and one Ta5+ atom.},

  doi          = {10.17188/1309274},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1309274

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