Materials Data on TiNbTlO5 by Materials Project

doi:10.17188/1651999

Title: Materials Data on TiNbTlO5 by Materials Project

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Abstract

TiNbTlO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.80–2.29 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.40 Å. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.86–3.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+, one Nb5+, and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Ti4+, one Nb5+, and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ti4+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1216909

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; TiNbTlO5; Nb-O-Ti-Tl

OSTI Identifier:: 1651999

DOI:: https://doi.org/10.17188/1651999

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                    The Materials Project. Materials Data on TiNbTlO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651999.

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                    The Materials Project. Materials Data on TiNbTlO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651999

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                    The Materials Project. 2020.  
"Materials Data on TiNbTlO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651999.  https://www.osti.gov/servlets/purl/1651999. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1651999,

  title        = {Materials Data on TiNbTlO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiNbTlO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.80–2.29 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.40 Å. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.86–3.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+, one Nb5+, and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Ti4+, one Nb5+, and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ti4+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and four equivalent Tl1+ atoms.},

  doi          = {10.17188/1651999},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1651999

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