Materials Data on K2La2Ti3O10 by Materials Project

doi:10.17188/1281289

Title: Materials Data on K2La2Ti3O10 by Materials Project

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Abstract

K2La2Ti3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.13 Å. La3+ is bonded to twelve O2- atoms to form 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 2.56–2.91 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 1.76–2.27 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 two shorter (1.93 Å) and four longer (1.96 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one Ti4+ atom. In the second O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-6548

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; K2La2Ti3O10; K-La-O-Ti

OSTI Identifier:: 1281289

DOI:: https://doi.org/10.17188/1281289

Citation Formats


                    The Materials Project. Materials Data on K2La2Ti3O10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281289.

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                    The Materials Project. Materials Data on K2La2Ti3O10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281289

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                    The Materials Project. 2020.  
"Materials Data on K2La2Ti3O10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281289.  https://www.osti.gov/servlets/purl/1281289. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1281289,

  title        = {Materials Data on K2La2Ti3O10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2La2Ti3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.13 Å. La3+ is bonded to twelve O2- atoms to form 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 2.56–2.91 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 1.76–2.27 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 two shorter (1.93 Å) and four longer (1.96 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms.},

  doi          = {10.17188/1281289},

  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/10.17188/1281289

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