Materials Data on La2Ti3CuO10 by Materials Project

doi:10.17188/1744829

Title: Materials Data on La2Ti3CuO10 by Materials Project

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Abstract

La2Ti3CuO10 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with eight equivalent LaO12 cuboctahedra, faces with five equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.51–2.92 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.32 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.92 Å) and two longer (1.95 Å) Ti–O bond length. Cu2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-05

Other Number(s):: mp-1223172

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; La2Ti3CuO10; Cu-La-O-Ti

OSTI Identifier:: 1744829

DOI:: https://doi.org/10.17188/1744829

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                    The Materials Project. Materials Data on La2Ti3CuO10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744829.

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                    The Materials Project. Materials Data on La2Ti3CuO10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744829

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                    The Materials Project. 2020.  
"Materials Data on La2Ti3CuO10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744829.  https://www.osti.gov/servlets/purl/1744829. Pub date:Tue May 05 00:00:00 EDT 2020

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@article{osti_1744829,

  title        = {Materials Data on La2Ti3CuO10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La2Ti3CuO10 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with eight equivalent LaO12 cuboctahedra, faces with five equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.51–2.92 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.32 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.92 Å) and two longer (1.95 Å) Ti–O bond length. Cu2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms.},

  doi          = {10.17188/1744829},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1744829

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