Materials Data on CaTcO3 by Materials Project

doi:10.17188/1317334

Title: Materials Data on CaTcO3 by Materials Project

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Abstract

CaTcO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.74–2.83 Å. Tc4+ is bonded to six O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.96 Å) and four longer (1.97 Å) Tc–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Tc4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Tc4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Tc4+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 14 00:00:00 EDT 2016

Other Number(s):: mp-998432

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; CaTcO3; Ca-O-Tc

OSTI Identifier:: 1317334

DOI:: https://doi.org/10.17188/1317334

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                    The Materials Project. Materials Data on CaTcO3 by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1317334.

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                    The Materials Project. Materials Data on CaTcO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1317334

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                    The Materials Project. 2016.  
"Materials Data on CaTcO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1317334.  https://www.osti.gov/servlets/purl/1317334. Pub date:Sat May 14 00:00:00 EDT 2016

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@article{osti_1317334,

  title        = {Materials Data on CaTcO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaTcO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.74–2.83 Å. Tc4+ is bonded to six O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.96 Å) and four longer (1.97 Å) Tc–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Tc4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Tc4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Tc4+ atoms.},

  doi          = {10.17188/1317334},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 14 00:00:00 EDT 2016},

  month        = {Sat May 14 00:00:00 EDT 2016}

}

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DOI: https://doi.org/10.17188/1317334

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