Materials Data on YbTi2O5F by Materials Project

doi:10.17188/1705895

Title: Materials Data on YbTi2O5F by Materials Project

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Abstract

YbTi2O5F crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.53 Å. Both Yb–F bond lengths are 2.37 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Yb–O bond distances ranging from 2.33–2.52 Å. Both Yb–F bond lengths are 2.30 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.79–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- and one F1- atom to form TiO5F octahedra that share corners with four TiO5F octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.87–2.08 Å. The Ti–Fmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1215761

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; YbTi2O5F; F-O-Ti-Yb

OSTI Identifier:: 1705895

DOI:: https://doi.org/10.17188/1705895

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                    The Materials Project. Materials Data on YbTi2O5F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1705895.

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                    The Materials Project. Materials Data on YbTi2O5F by Materials Project.  United States.  doi:https://doi.org/10.17188/1705895

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                    The Materials Project. 2020.  
"Materials Data on YbTi2O5F by Materials Project".  United States.  doi:https://doi.org/10.17188/1705895.  https://www.osti.gov/servlets/purl/1705895. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1705895,

  title        = {Materials Data on YbTi2O5F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YbTi2O5F crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.53 Å. Both Yb–F bond lengths are 2.37 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Yb–O bond distances ranging from 2.33–2.52 Å. Both Yb–F bond lengths are 2.30 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.79–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- and one F1- atom to form TiO5F octahedra that share corners with four TiO5F octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.87–2.08 Å. The Ti–F bond length is 2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Yb3+ and one Ti4+ atom. F1- is bonded in a 3-coordinate geometry to two Yb3+ and one Ti4+ atom.},

  doi          = {10.17188/1705895},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1705895

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