Materials Data on CaTiO2 by Materials Project

doi:10.17188/1685560

Title: Materials Data on CaTiO2 by Materials Project

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Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Authors:: The Materials Project

Publication Date:: Wed Nov 29 00:00:00 EST 2017

Other Number(s):: mvc-16494

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; CaTiO2; Ca-O-Ti

OSTI Identifier:: 1685560

DOI:: https://doi.org/10.17188/1685560

Citation Formats


                    The Materials Project. Materials Data on CaTiO2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1685560.

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                    The Materials Project. Materials Data on CaTiO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685560

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                    The Materials Project. 2017.  
"Materials Data on CaTiO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685560.  https://www.osti.gov/servlets/purl/1685560. Pub date:Wed Nov 29 00:00:00 EST 2017

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@article{osti_1685560,

  title        = {Materials Data on CaTiO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1685560},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Nov 29 00:00:00 EST 2017},

  month        = {Wed Nov 29 00:00:00 EST 2017}

}

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DOI: https://doi.org/10.17188/1685560

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Materials Data on CaTiO2 by Materials Project

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CaTiO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.77 Å. In the third Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ca–O bond distances rangingmore »« less
Materials Data on CaTiO2 by Materials Project

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CaTiO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form distorted CaO4 trigonal pyramids that share corners with two equivalent CaO6 octahedra, corners with two equivalent TiO5 trigonal bipyramids, corners with two equivalent CaO4 trigonal pyramids, an edgeedge with one TiO5 trigonal bipyramid, and edges with two equivalent TiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 85–87°. There are a spread of Ca–O bond distances ranging from 2.26–2.42 Å. In the second Ca2+ site, Ca2+ ismore »« less
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