Materials Data on Yb3Ti3O14 by Materials Project

doi:10.17188/1283031

Title: Materials Data on Yb3Ti3O14 by Materials Project

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Abstract

Yb3Ti3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.36 Å. In the second Yb site, Yb is bonded to eight O atoms to form YbO8 hexagonal bipyramids that share edges with six TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.25–2.65 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and edges with two equivalent YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with two equivalent YbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There is four shorter (1.96 Å) and two longer (1.99 Å) Ti–O bond length. There are five inequivalent O sites.more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-676370

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; Yb3Ti3O14; O-Ti-Yb

OSTI Identifier:: 1283031

DOI:: https://doi.org/10.17188/1283031

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                    The Materials Project. Materials Data on Yb3Ti3O14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283031.

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                    The Materials Project. Materials Data on Yb3Ti3O14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283031

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                    The Materials Project. 2020.  
"Materials Data on Yb3Ti3O14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283031.  https://www.osti.gov/servlets/purl/1283031. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1283031,

  title        = {Materials Data on Yb3Ti3O14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Yb3Ti3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.36 Å. In the second Yb site, Yb is bonded to eight O atoms to form YbO8 hexagonal bipyramids that share edges with six TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.25–2.65 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and edges with two equivalent YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with two equivalent YbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There is four shorter (1.96 Å) and two longer (1.99 Å) Ti–O bond length. There are five inequivalent O sites. In the first O site, O is bonded to two Yb and two Ti atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 trigonal pyramids. In the second O site, O is bonded in a distorted L-shaped geometry to one Yb and one Ti atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Yb and one Ti atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and two equivalent Ti atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Yb atoms.},

  doi          = {10.17188/1283031},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1283031

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