Materials Data on NaTi2BiO6 by Materials Project

doi:10.17188/1207684

Title: Materials Data on NaTi2BiO6 by Materials Project

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Abstract

NaTi2BiO6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.56 Å) Na–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are three shorter (1.86 Å) and three longer (2.17 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are three shorter (1.89 Å) and three longer (2.11 Å) Ti–O bond lengths. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.32 Å) and three longer (2.46 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-39681

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; NaTi2BiO6; Bi-Na-O-Ti

OSTI Identifier:: 1207684

DOI:: https://doi.org/10.17188/1207684

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                    The Materials Project. Materials Data on NaTi2BiO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207684.

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                    The Materials Project. Materials Data on NaTi2BiO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207684

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                    The Materials Project. 2020.  
"Materials Data on NaTi2BiO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207684.  https://www.osti.gov/servlets/purl/1207684. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1207684,

  title        = {Materials Data on NaTi2BiO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaTi2BiO6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.56 Å) Na–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are three shorter (1.86 Å) and three longer (2.17 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are three shorter (1.89 Å) and three longer (2.11 Å) Ti–O bond lengths. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.32 Å) and three longer (2.46 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom.},

  doi          = {10.17188/1207684},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1207684

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