Materials Data on TmTaTiO6 by Materials Project

doi:10.17188/1662469

Title: Materials Data on TmTaTiO6 by Materials Project

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Abstract

TmTiTaO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.59 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.32 Å. Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ta–O bond distances ranging from 1.87–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1216870

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; TmTaTiO6; O-Ta-Ti-Tm

OSTI Identifier:: 1662469

DOI:: https://doi.org/10.17188/1662469

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                    The Materials Project. Materials Data on TmTaTiO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662469.

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                    The Materials Project. Materials Data on TmTaTiO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662469

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                    The Materials Project. 2020.  
"Materials Data on TmTaTiO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662469.  https://www.osti.gov/servlets/purl/1662469. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1662469,

  title        = {Materials Data on TmTaTiO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TmTiTaO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.59 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.32 Å. Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ta–O bond distances ranging from 1.87–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Ta5+ atom.},

  doi          = {10.17188/1662469},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1662469

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