Materials Data on La3TaO7 by Materials Project

doi:10.17188/1697724

Title: Materials Data on La3TaO7 by Materials Project

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Abstract

La3TaO7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.77 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with two equivalent LaO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with two equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are two shorter (2.35 Å) and four longer (2.48 Å) La–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with eight equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are two shorter (1.98 Å) and four longer (2.02 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ta5+ atom. Inmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1102291

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; La3TaO7; La-O-Ta

OSTI Identifier:: 1697724

DOI:: https://doi.org/10.17188/1697724

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                    The Materials Project. Materials Data on La3TaO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1697724.

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                    The Materials Project. Materials Data on La3TaO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1697724

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                    The Materials Project. 2020.  
"Materials Data on La3TaO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1697724.  https://www.osti.gov/servlets/purl/1697724. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1697724,

  title        = {Materials Data on La3TaO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La3TaO7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.77 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with two equivalent LaO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with two equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are two shorter (2.35 Å) and four longer (2.48 Å) La–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with eight equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are two shorter (1.98 Å) and four longer (2.02 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ta5+ atom. In the third O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.},

  doi          = {10.17188/1697724},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1697724

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