Materials Data on CaTiO3 by Materials Project

doi:10.17188/1289526

Title: Materials Data on CaTiO3 by Materials Project

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Abstract

CaTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with nine equivalent TiO6 octahedra, edges with three equivalent CaO6 pentagonal pyramids, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are three shorter (2.30 Å) and three longer (2.44 Å) Ca–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent CaO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and a faceface with one CaO6 pentagonal pyramid. There are three shorter (1.90 Å) and three longer (2.13 Å) Ti–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-754701

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; CaTiO3; Ca-O-Ti

OSTI Identifier:: 1289526

DOI:: https://doi.org/10.17188/1289526

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                    The Materials Project. Materials Data on CaTiO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289526.

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                    The Materials Project. Materials Data on CaTiO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289526

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                    The Materials Project. 2020.  
"Materials Data on CaTiO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289526.  https://www.osti.gov/servlets/purl/1289526. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1289526,

  title        = {Materials Data on CaTiO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with nine equivalent TiO6 octahedra, edges with three equivalent CaO6 pentagonal pyramids, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are three shorter (2.30 Å) and three longer (2.44 Å) Ca–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent CaO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and a faceface with one CaO6 pentagonal pyramid. There are three shorter (1.90 Å) and three longer (2.13 Å) Ti–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms.},

  doi          = {10.17188/1289526},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1289526

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