Materials Data on SrTiO3 by Materials Project

doi:10.17188/1208312

Title: Materials Data on SrTiO3 by Materials Project

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Abstract

SrTiO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.91 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. All Ti–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-4651

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; SrTiO3; O-Sr-Ti

OSTI Identifier:: 1208312

DOI:: https://doi.org/10.17188/1208312

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                    The Materials Project. Materials Data on SrTiO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1208312.

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                    The Materials Project. Materials Data on SrTiO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1208312

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                    The Materials Project. 2020.  
"Materials Data on SrTiO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1208312.  https://www.osti.gov/servlets/purl/1208312. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1208312,

  title        = {Materials Data on SrTiO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrTiO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.91 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. All Ti–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms.},

  doi          = {10.17188/1208312},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1208312

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