Materials Data on CaTi2O4 by Materials Project

doi:10.17188/1318726

Title: Materials Data on CaTi2O4 by Materials Project

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Abstract

CaTi2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2- atoms to form CaO4 tetrahedra that share corners with twelve equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. All Ca–O bond lengths are 2.19 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Ti–O bond lengths are 2.08 Å. O2- is bonded to one Ca2+ and three equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing OCaTi3 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mvc-13092

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; CaTi2O4; Ca-O-Ti

OSTI Identifier:: 1318726

DOI:: https://doi.org/10.17188/1318726

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                    The Materials Project. Materials Data on CaTi2O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1318726.

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                    The Materials Project. Materials Data on CaTi2O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1318726

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                    The Materials Project. 2020.  
"Materials Data on CaTi2O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1318726.  https://www.osti.gov/servlets/purl/1318726. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1318726,

  title        = {Materials Data on CaTi2O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaTi2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2- atoms to form CaO4 tetrahedra that share corners with twelve equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. All Ca–O bond lengths are 2.19 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Ti–O bond lengths are 2.08 Å. O2- is bonded to one Ca2+ and three equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing OCaTi3 tetrahedra.},

  doi          = {10.17188/1318726},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1318726

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