Materials Data on Na2TiO3 by Materials Project

doi:10.17188/1750106

Title: Materials Data on Na2TiO3 by Materials Project

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Abstract

Na2TiO3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NaO6 octahedra, edges with five equivalent TiO6 octahedra, and edges with seven equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Na–O bond distances ranging from 2.18–2.53 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with ten equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.00 Å) and two longer (2.13 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Ti4+ atoms to form a mixture of distorted edgemore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1077081

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; Na2TiO3; Na-O-Ti

OSTI Identifier:: 1750106

DOI:: https://doi.org/10.17188/1750106

Citation Formats


                    The Materials Project. Materials Data on Na2TiO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1750106.

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                    The Materials Project. Materials Data on Na2TiO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1750106

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                    The Materials Project. 2020.  
"Materials Data on Na2TiO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1750106.  https://www.osti.gov/servlets/purl/1750106. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1750106,

  title        = {Materials Data on Na2TiO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2TiO3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NaO6 octahedra, edges with five equivalent TiO6 octahedra, and edges with seven equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Na–O bond distances ranging from 2.18–2.53 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with ten equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.00 Å) and two longer (2.13 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–25°.},

  doi          = {10.17188/1750106},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1750106

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