Materials Data on TiZnO3 by Materials Project

doi:10.17188/1190185

Title: Materials Data on TiZnO3 by Materials Project

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Abstract

ZnTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent ZnO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (1.89 Å) and three longer (2.11 Å) Ti–O bond lengths. Zn2+ is bonded to six equivalent O2- atoms to form distorted ZnO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent ZnO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (2.05 Å) and three longer (2.26 Å) Zn–O bond lengths. O2- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Zn2 trigonal pyramids.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-14142

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; TiZnO3; O-Ti-Zn

OSTI Identifier:: 1190185

DOI:: https://doi.org/10.17188/1190185

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                    The Materials Project. Materials Data on TiZnO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1190185.

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                    The Materials Project. Materials Data on TiZnO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1190185

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                    The Materials Project. 2020.  
"Materials Data on TiZnO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1190185.  https://www.osti.gov/servlets/purl/1190185. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1190185,

  title        = {Materials Data on TiZnO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent ZnO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (1.89 Å) and three longer (2.11 Å) Ti–O bond lengths. Zn2+ is bonded to six equivalent O2- atoms to form distorted ZnO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent ZnO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (2.05 Å) and three longer (2.26 Å) Zn–O bond lengths. O2- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Zn2 trigonal pyramids.},

  doi          = {10.17188/1190185},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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