Materials Data on La2Ti2O5 by Materials Project

doi:10.17188/1654941

Title: Materials Data on La2Ti2O5 by Materials Project

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Abstract

La2Ti2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.53–3.06 Å. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are four shorter (1.98 Å) and two longer (2.03 Å) Ti–O bond lengths. In the second Ti2+ site, Ti2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Ti2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent La3+ and two Ti2+ atoms. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Ti2+ atoms to form distorted face-sharing OLa4Ti2 octahedra.

Authors:: The Materials Project

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

Other Number(s):: mp-1097763

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; La2Ti2O5; La-O-Ti

OSTI Identifier:: 1654941

DOI:: https://doi.org/10.17188/1654941

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                    The Materials Project. Materials Data on La2Ti2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1654941.

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                    The Materials Project. Materials Data on La2Ti2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1654941

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                    The Materials Project. 2020.  
"Materials Data on La2Ti2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1654941.  https://www.osti.gov/servlets/purl/1654941. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1654941,

  title        = {Materials Data on La2Ti2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La2Ti2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.53–3.06 Å. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are four shorter (1.98 Å) and two longer (2.03 Å) Ti–O bond lengths. In the second Ti2+ site, Ti2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Ti2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent La3+ and two Ti2+ atoms. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Ti2+ atoms to form distorted face-sharing OLa4Ti2 octahedra.},

  doi          = {10.17188/1654941},

  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/10.17188/1654941

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