Materials Data on BaTm2O4 by Materials Project

doi:10.17188/1304314

Title: Materials Data on BaTm2O4 by Materials Project

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Abstract

BaTm2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.98 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are one shorter (2.66 Å) and two longer (2.68 Å) Ba–O bond lengths. There are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of face and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Tm–O bond distances ranging from 2.15–2.34 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tm–O bond distances ranging from 2.18–2.36 Å. In the third Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.15–2.80 Å. There are sevenmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-776575

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; BaTm2O4; Ba-O-Tm

OSTI Identifier:: 1304314

DOI:: https://doi.org/10.17188/1304314

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                    The Materials Project. Materials Data on BaTm2O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1304314.

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                    The Materials Project. Materials Data on BaTm2O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1304314

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                    The Materials Project. 2020.  
"Materials Data on BaTm2O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1304314.  https://www.osti.gov/servlets/purl/1304314. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1304314,

  title        = {Materials Data on BaTm2O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaTm2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.98 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are one shorter (2.66 Å) and two longer (2.68 Å) Ba–O bond lengths. There are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of face and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Tm–O bond distances ranging from 2.15–2.34 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tm–O bond distances ranging from 2.18–2.36 Å. In the third Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.15–2.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four Tm3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Tm3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Tm3+ atoms. In the seventh O2- site, O2- is bonded in a distorted square co-planar geometry to four Tm3+ atoms.},

  doi          = {10.17188/1304314},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1304314

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