Materials Data on LaTiNO2 by Materials Project

doi:10.17188/1303785

Title: Materials Data on LaTiNO2 by Materials Project

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Abstract

LaTiO2N is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.53–2.83 Å. There are a spread of La–O bond distances ranging from 2.42–2.84 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.54–2.80 Å. There are a spread of La–O bond distances ranging from 2.42–2.92 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 5–30°. There are a spread of Ti–N bond distances ranging from 1.91–2.03 Å. There are two shorter (2.05 Å) and one longer (2.15 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 5–26°. The Ti–N bond lengthmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-775918

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; LaTiNO2; La-N-O-Ti

OSTI Identifier:: 1303785

DOI:: https://doi.org/10.17188/1303785

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                    The Materials Project. Materials Data on LaTiNO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1303785.

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                    The Materials Project. Materials Data on LaTiNO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1303785

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                    The Materials Project. 2020.  
"Materials Data on LaTiNO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1303785.  https://www.osti.gov/servlets/purl/1303785. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1303785,

  title        = {Materials Data on LaTiNO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaTiO2N is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.53–2.83 Å. There are a spread of La–O bond distances ranging from 2.42–2.84 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.54–2.80 Å. There are a spread of La–O bond distances ranging from 2.42–2.92 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 5–30°. There are a spread of Ti–N bond distances ranging from 1.91–2.03 Å. There are two shorter (2.05 Å) and one longer (2.15 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 5–26°. The Ti–N bond length is 1.87 Å. There are a spread of Ti–O bond distances ranging from 2.00–2.13 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to four La3+ and two Ti4+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two La3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OLa2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ti4+ atoms.},

  doi          = {10.17188/1303785},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1303785

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Materials Data on LaTiNO2 by Materials Project

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