Materials Data on La2Zr2O7 by Materials Project

doi:10.17188/1282545

Title: Materials Data on La2Zr2O7 by Materials Project

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Abstract

La2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are four shorter (2.40 Å) and two longer (2.43 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.45 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.63 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.44 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Zr4+ atoms to form OLa2Zr2 tetrahedra that share corners with fourteen OLa2Zr2 tetrahedra and edges with five OLa3Zr tetrahedra. In the second O2- site, O2-more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-674999

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; La2Zr2O7; La-O-Zr

OSTI Identifier:: 1282545

DOI:: https://doi.org/10.17188/1282545

Citation Formats


                    The Materials Project. Materials Data on La2Zr2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282545.

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                    The Materials Project. Materials Data on La2Zr2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282545

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                    The Materials Project. 2020.  
"Materials Data on La2Zr2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282545.  https://www.osti.gov/servlets/purl/1282545. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1282545,

  title        = {Materials Data on La2Zr2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are four shorter (2.40 Å) and two longer (2.43 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.45 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.63 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.44 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Zr4+ atoms to form OLa2Zr2 tetrahedra that share corners with fourteen OLa2Zr2 tetrahedra and edges with five OLa3Zr tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OLa3Zr tetrahedra. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Zr4+ atoms to form OLa2Zr2 tetrahedra that share corners with fourteen OLa3Zr tetrahedra and edges with five OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to one La3+ and three Zr4+ atoms to form OLaZr3 tetrahedra that share corners with fourteen OLa2Zr2 tetrahedra and edges with six OLa3Zr tetrahedra.},

  doi          = {10.17188/1282545},

  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/10.17188/1282545

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Materials Data on La2Zr2O7 by Materials Project

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