Materials Data on TiTl2(GeO3)3 by Materials Project

doi:10.17188/1192291

Title: Materials Data on TiTl2(GeO3)3 by Materials Project

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Abstract

TiTl2(GeO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ti–O bond lengths are 1.98 Å. Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.90–3.27 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, two equivalent Tl1+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+ and two equivalent Ge4+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-17020

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; TiTl2(GeO3)3; Ge-O-Ti-Tl

OSTI Identifier:: 1192291

DOI:: https://doi.org/10.17188/1192291

Citation Formats


                    The Materials Project. Materials Data on TiTl2(GeO3)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192291.

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                    The Materials Project. Materials Data on TiTl2(GeO3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192291

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                    The Materials Project. 2020.  
"Materials Data on TiTl2(GeO3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192291.  https://www.osti.gov/servlets/purl/1192291. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1192291,

  title        = {Materials Data on TiTl2(GeO3)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiTl2(GeO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ti–O bond lengths are 1.98 Å. Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.90–3.27 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, two equivalent Tl1+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+ and two equivalent Ge4+ atoms.},

  doi          = {10.17188/1192291},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192291

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