Materials Data on CaY3Ti4O12 by Materials Project

doi:10.17188/1753252

Title: Materials Data on CaY3Ti4O12 by Materials Project

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Abstract

CaY3Ti4O12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.77 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.74 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.70 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.66 Å. There are two inequivalent Ti+3.25+ sites. In the first Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. In the second Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of Ti–O bondmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1227117

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; CaY3Ti4O12; Ca-O-Ti-Y

OSTI Identifier:: 1753252

DOI:: https://doi.org/10.17188/1753252

Citation Formats


                    The Materials Project. Materials Data on CaY3Ti4O12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753252.

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                    The Materials Project. Materials Data on CaY3Ti4O12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753252

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                    The Materials Project. 2020.  
"Materials Data on CaY3Ti4O12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753252.  https://www.osti.gov/servlets/purl/1753252. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1753252,

  title        = {Materials Data on CaY3Ti4O12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaY3Ti4O12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.77 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.74 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.70 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.66 Å. There are two inequivalent Ti+3.25+ sites. In the first Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. In the second Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ti+3.25+ atoms to form distorted OCaYTi2 tetrahedra that share corners with two equivalent OCaYTi2 tetrahedra and corners with two equivalent OY2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ti+3.25+ atoms to form distorted OCaYTi2 tetrahedra that share corners with two equivalent OCaYTi2 tetrahedra and corners with two equivalent OY2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded to two Y3+ and two equivalent Ti+3.25+ atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent OCaYTi2 tetrahedra and corners with two equivalent OY2Ti2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Y3+ and two equivalent Ti+3.25+ atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent OCaYTi2 tetrahedra and corners with two equivalent OY2Ti2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Y3+, and two Ti+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+ and two Ti+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Y3+, and two Ti+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Y3+, and two Ti+3.25+ atoms.},

  doi          = {10.17188/1753252},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1753252

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