Materials Data on TlIO3 by Materials Project

doi:10.17188/1267146

Title: Materials Data on TlIO3 by Materials Project

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Abstract

TlO3I is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl1+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent IO6 octahedra. All Tl–O bond lengths are 3.00 Å. O2- is bonded to four equivalent Tl1+ and two equivalent I5+ atoms to form a mixture of distorted edge, face, and corner-sharing OTl4I2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both O–I bond lengths are 2.12 Å. I5+ is bonded to six equivalent O2- atoms to form IO6 octahedra that share corners with six equivalent IO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-546200

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; TlIO3; I-O-Tl

OSTI Identifier:: 1267146

DOI:: https://doi.org/10.17188/1267146

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                    The Materials Project. Materials Data on TlIO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267146.

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                    The Materials Project. Materials Data on TlIO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267146

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                    The Materials Project. 2020.  
"Materials Data on TlIO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267146.  https://www.osti.gov/servlets/purl/1267146. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1267146,

  title        = {Materials Data on TlIO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TlO3I is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl1+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent IO6 octahedra. All Tl–O bond lengths are 3.00 Å. O2- is bonded to four equivalent Tl1+ and two equivalent I5+ atoms to form a mixture of distorted edge, face, and corner-sharing OTl4I2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both O–I bond lengths are 2.12 Å. I5+ is bonded to six equivalent O2- atoms to form IO6 octahedra that share corners with six equivalent IO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1267146},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1267146

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