Materials Data on TmO3 by Materials Project

doi:10.17188/1316087

Title: Materials Data on TmO3 by Materials Project

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Abstract

TmO3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a distorted body-centered cubic geometry to fourteen O atoms. There are eight shorter (2.39 Å) and six longer (2.76 Å) Tm–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Tm atoms to form OTm4 tetrahedra that share corners with twelve equivalent OTm6 octahedra, corners with sixteen equivalent OTm4 tetrahedra, edges with six equivalent OTm4 tetrahedra, and faces with four equivalent OTm6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second O site, O is bonded to six equivalent Tm atoms to form OTm6 octahedra that share corners with six equivalent OTm6 octahedra, corners with twenty-four equivalent OTm4 tetrahedra, edges with twelve equivalent OTm6 octahedra, and faces with eight equivalent OTm4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-979074

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; TmO3; O-Tm

OSTI Identifier:: 1316087

DOI:: https://doi.org/10.17188/1316087

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                    The Materials Project. Materials Data on TmO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316087.

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                    The Materials Project. Materials Data on TmO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316087

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                    The Materials Project. 2020.  
"Materials Data on TmO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316087.  https://www.osti.gov/servlets/purl/1316087. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1316087,

  title        = {Materials Data on TmO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TmO3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a distorted body-centered cubic geometry to fourteen O atoms. There are eight shorter (2.39 Å) and six longer (2.76 Å) Tm–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Tm atoms to form OTm4 tetrahedra that share corners with twelve equivalent OTm6 octahedra, corners with sixteen equivalent OTm4 tetrahedra, edges with six equivalent OTm4 tetrahedra, and faces with four equivalent OTm6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second O site, O is bonded to six equivalent Tm atoms to form OTm6 octahedra that share corners with six equivalent OTm6 octahedra, corners with twenty-four equivalent OTm4 tetrahedra, edges with twelve equivalent OTm6 octahedra, and faces with eight equivalent OTm4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1316087},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1316087

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