Materials Data on Na2TiTeO6 by Materials Project

doi:10.17188/1673096

Title: Materials Data on Na2TiTeO6 by Materials Project

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Abstract

Na2TiTeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six equivalent TeO6 octahedra, edges with three equivalent NaO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–62°. There are three shorter (2.36 Å) and three longer (2.54 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent TeO6 octahedra, corners with six equivalent TiO6 octahedra, edges with three equivalent NaO6 octahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are three shorter (2.34 Å) and three longer (2.57 Å) Na–O bond lengths. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NaO6 octahedra, edges with three equivalent TeO6 octahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are three shorter (1.94 Å)more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-1221267

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; Na2TiTeO6; Na-O-Te-Ti

OSTI Identifier:: 1673096

DOI:: https://doi.org/10.17188/1673096

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                    The Materials Project. Materials Data on Na2TiTeO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1673096.

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                    The Materials Project. Materials Data on Na2TiTeO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1673096

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                    The Materials Project. 2020.  
"Materials Data on Na2TiTeO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1673096.  https://www.osti.gov/servlets/purl/1673096. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1673096,

  title        = {Materials Data on Na2TiTeO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2TiTeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six equivalent TeO6 octahedra, edges with three equivalent NaO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–62°. There are three shorter (2.36 Å) and three longer (2.54 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent TeO6 octahedra, corners with six equivalent TiO6 octahedra, edges with three equivalent NaO6 octahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are three shorter (2.34 Å) and three longer (2.57 Å) Na–O bond lengths. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NaO6 octahedra, edges with three equivalent TeO6 octahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are three shorter (1.94 Å) and three longer (2.06 Å) Ti–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with nine NaO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–60°. There is three shorter (1.94 Å) and three longer (1.99 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Te6+ atom.},

  doi          = {10.17188/1673096},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1673096

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