Materials Data on NaGdTiO4 by Materials Project

doi:10.17188/1265144

Title: Materials Data on NaGdTiO4 by Materials Project

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Abstract

NaGdTiO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.90 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.23–2.72 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OGd2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, two equivalent Gd3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Gd3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Na1+ and one Ti4+ atom.

Authors:: The Materials Project

Publication Date:: Fri Jul 24 00:00:00 EDT 2020

Other Number(s):: mp-541513

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; NaGdTiO4; Gd-Na-O-Ti

OSTI Identifier:: 1265144

DOI:: https://doi.org/10.17188/1265144

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                    The Materials Project. Materials Data on NaGdTiO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1265144.

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                    The Materials Project. Materials Data on NaGdTiO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1265144

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                    The Materials Project. 2020.  
"Materials Data on NaGdTiO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1265144.  https://www.osti.gov/servlets/purl/1265144. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1265144,

  title        = {Materials Data on NaGdTiO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaGdTiO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.90 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.23–2.72 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OGd2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, two equivalent Gd3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Gd3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Na1+ and one Ti4+ atom.},

  doi          = {10.17188/1265144},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 24 00:00:00 EDT 2020},

  month        = {Fri Jul 24 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1265144

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