Materials Data on Y4Ti3SnO14 by Materials Project

doi:10.17188/1741799

Title: Materials Data on Y4Ti3SnO14 by Materials Project

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Abstract

Y4Ti3SnO14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six equivalent TiO6 octahedra. There are two shorter (2.21 Å) and six longer (2.53 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.59 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–53°. There is four shorter (1.97 Å) and two longer (1.99 Å) Ti–O bond length. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sn–O bond lengths are 2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra thatmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1216103

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; Y4Ti3SnO14; O-Sn-Ti-Y

OSTI Identifier:: 1741799

DOI:: https://doi.org/10.17188/1741799

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                    The Materials Project. Materials Data on Y4Ti3SnO14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1741799.

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                    The Materials Project. Materials Data on Y4Ti3SnO14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1741799

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                    The Materials Project. 2020.  
"Materials Data on Y4Ti3SnO14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1741799.  https://www.osti.gov/servlets/purl/1741799. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1741799,

  title        = {Materials Data on Y4Ti3SnO14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Y4Ti3SnO14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six equivalent TiO6 octahedra. There are two shorter (2.21 Å) and six longer (2.53 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.59 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–53°. There is four shorter (1.97 Å) and two longer (1.99 Å) Ti–O bond length. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sn–O bond lengths are 2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with ten OY4 tetrahedra and edges with three equivalent OY2TiSn tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+, one Ti4+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OY2TiSn tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two equivalent Ti4+ atoms.},

  doi          = {10.17188/1741799},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1741799

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