Materials Data on CaYTi2O6 by Materials Project

doi:10.17188/1705369

Title: Materials Data on CaYTi2O6 by Materials Project

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Abstract

CaYTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.70 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.70 Å. Ti+3.50+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Ti–O bond distances ranging from 1.99–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Y3+, and two equivalent Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Y3+, and two equivalent Ti+3.50+ atoms. In the third O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ti+3.50+ atoms to form distorted corner-sharing OCaYTi2 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ti+3.50+ atoms to form distorted corner-sharing OCaYTi2 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1227099

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; CaYTi2O6; Ca-O-Ti-Y

OSTI Identifier:: 1705369

DOI:: https://doi.org/10.17188/1705369

Citation Formats


                    The Materials Project. Materials Data on CaYTi2O6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1705369.

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                    The Materials Project. Materials Data on CaYTi2O6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705369

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                    The Materials Project. 2020.  
"Materials Data on CaYTi2O6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705369.  https://www.osti.gov/servlets/purl/1705369. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1705369,

  title        = {Materials Data on CaYTi2O6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaYTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.70 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.70 Å. Ti+3.50+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Ti–O bond distances ranging from 1.99–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Y3+, and two equivalent Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Y3+, and two equivalent Ti+3.50+ atoms. In the third O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ti+3.50+ atoms to form distorted corner-sharing OCaYTi2 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ti+3.50+ atoms to form distorted corner-sharing OCaYTi2 tetrahedra.},

  doi          = {10.17188/1705369},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1705369

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