Materials Data on La3NbO7 by Materials Project

doi:10.17188/1188687

Title: Materials Data on La3NbO7 by Materials Project

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Abstract

La3NbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent LaO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of La–O bond distances ranging from 2.34–2.77 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.78 Å) La–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent LaO7 pentagonal bipyramids, and edges with four equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 28°. All Nb–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- ismore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-12287

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; La3NbO7; La-Nb-O

OSTI Identifier:: 1188687

DOI:: https://doi.org/10.17188/1188687

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                    The Materials Project. Materials Data on La3NbO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188687.

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                    The Materials Project. Materials Data on La3NbO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188687

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                    The Materials Project. 2020.  
"Materials Data on La3NbO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188687.  https://www.osti.gov/servlets/purl/1188687. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1188687,

  title        = {Materials Data on La3NbO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La3NbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent LaO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of La–O bond distances ranging from 2.34–2.77 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.78 Å) La–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent LaO7 pentagonal bipyramids, and edges with four equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 28°. All Nb–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom.},

  doi          = {10.17188/1188687},

  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/10.17188/1188687

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