Materials Data on CsTiAlO4 by Materials Project

doi:10.17188/1679175

Title: Materials Data on CsTiAlO4 by Materials Project

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Abstract

CsAlTiO4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Cs–O bond lengths are 3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Cs–O bond lengths are 3.29 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.83 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three equivalent TiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ti4+, and one Al3+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Al3+ atom. In the third O2- site, O2- is bonded in a linear geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1225829

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; CsTiAlO4; Al-Cs-O-Ti

OSTI Identifier:: 1679175

DOI:: https://doi.org/10.17188/1679175

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                    The Materials Project. Materials Data on CsTiAlO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1679175.

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                    The Materials Project. Materials Data on CsTiAlO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1679175

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                    The Materials Project. 2020.  
"Materials Data on CsTiAlO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1679175.  https://www.osti.gov/servlets/purl/1679175. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1679175,

  title        = {Materials Data on CsTiAlO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsAlTiO4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Cs–O bond lengths are 3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Cs–O bond lengths are 3.29 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.83 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three equivalent TiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ti4+, and one Al3+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Al3+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.},

  doi          = {10.17188/1679175},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1679175

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