Materials Data on Yb2TiO5 by Materials Project

doi:10.17188/1291690

Title: Materials Data on Yb2TiO5 by Materials Project

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Abstract

Yb2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb3+ is bonded to six O2- atoms to form distorted YbO6 pentagonal pyramids that share a cornercorner with one TiO6 octahedra, corners with three equivalent YbO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and edges with three equivalent YbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Yb–O bond distances ranging from 2.22–2.36 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent YbO6 pentagonal pyramids, and edges with six equivalent YbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Yb3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Yb3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OYb3Ti tetrahedra. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Yb3+ and twomore » equivalent Ti4+ atoms.« less

Authors:: The Materials Project

Publication Date:: Fri Jul 21 00:00:00 EDT 2017

Other Number(s):: mp-760698

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; Yb2TiO5; O-Ti-Yb

OSTI Identifier:: 1291690

DOI:: https://doi.org/10.17188/1291690

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                    The Materials Project. Materials Data on Yb2TiO5 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1291690.

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                    The Materials Project. Materials Data on Yb2TiO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291690

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                    The Materials Project. 2017.  
"Materials Data on Yb2TiO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291690.  https://www.osti.gov/servlets/purl/1291690. Pub date:Fri Jul 21 00:00:00 EDT 2017

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@article{osti_1291690,

  title        = {Materials Data on Yb2TiO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Yb2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb3+ is bonded to six O2- atoms to form distorted YbO6 pentagonal pyramids that share a cornercorner with one TiO6 octahedra, corners with three equivalent YbO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and edges with three equivalent YbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Yb–O bond distances ranging from 2.22–2.36 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent YbO6 pentagonal pyramids, and edges with six equivalent YbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Yb3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Yb3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OYb3Ti tetrahedra. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Yb3+ and two equivalent Ti4+ atoms.},

  doi          = {10.17188/1291690},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 21 00:00:00 EDT 2017},

  month        = {Fri Jul 21 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1291690

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Materials Data on Yb2TiO5 by Materials Project

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Yb2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.18–2.40 Å. In the second Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.16–2.44 Å. In the third Yb3+ site, Yb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Yb–Omore »« less

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