Materials Data on Na5LaO4 by Materials Project

doi:10.17188/1306440

Title: Materials Data on Na5LaO4 by Materials Project

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Abstract

Na5LaO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent LaO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one LaO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.74 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent LaO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and edges with four equivalent NaO4 trigonal pyramids. There are two shorter (2.34 Å) and two longer (2.45 Å) Na–O bond lengths. La3+ is bonded to four O2- atoms to form LaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and edges with four equivalent NaO4 trigonal pyramids. There are two shorter (2.25 Å) and two longer (2.31 Å) La–O bond lengths. There are two inequivalent O2- sites.more »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-779593

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; Na5LaO4; La-Na-O

OSTI Identifier:: 1306440

DOI:: https://doi.org/10.17188/1306440

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                    The Materials Project. Materials Data on Na5LaO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1306440.

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                    The Materials Project. Materials Data on Na5LaO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1306440

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                    The Materials Project. 2020.  
"Materials Data on Na5LaO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1306440.  https://www.osti.gov/servlets/purl/1306440. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1306440,

  title        = {Materials Data on Na5LaO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na5LaO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent LaO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one LaO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.74 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent LaO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and edges with four equivalent NaO4 trigonal pyramids. There are two shorter (2.34 Å) and two longer (2.45 Å) Na–O bond lengths. La3+ is bonded to four O2- atoms to form LaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and edges with four equivalent NaO4 trigonal pyramids. There are two shorter (2.25 Å) and two longer (2.31 Å) La–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one La3+ atom to form a mixture of edge and corner-sharing ONa5La octahedra. The corner-sharing octahedra tilt angles range from 61–64°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to five Na1+ and one La3+ atom.},

  doi          = {10.17188/1306440},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1306440

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