Materials Data on TiCdO3 by Materials Project

doi:10.17188/1196133

Title: Materials Data on TiCdO3 by Materials Project

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Abstract

CdTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of Ti–O bond distances ranging from 1.88–2.14 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.67 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Cd2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Cd2+ atoms. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Cd2+ atoms to form distorted corner-sharing OTi2Cd2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cd2+more » atoms.« less

Authors:: The Materials Project

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

Other Number(s):: mp-20940

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; TiCdO3; Cd-O-Ti

OSTI Identifier:: 1196133

DOI:: https://doi.org/10.17188/1196133

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                    The Materials Project. Materials Data on TiCdO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1196133.

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                    The Materials Project. Materials Data on TiCdO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1196133

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                    The Materials Project. 2020.  
"Materials Data on TiCdO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1196133.  https://www.osti.gov/servlets/purl/1196133. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1196133,

  title        = {Materials Data on TiCdO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CdTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of Ti–O bond distances ranging from 1.88–2.14 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.67 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Cd2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Cd2+ atoms. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Cd2+ atoms to form distorted corner-sharing OTi2Cd2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cd2+ atoms.},

  doi          = {10.17188/1196133},

  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/10.17188/1196133

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CdTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Ti–O bond distances ranging from 1.88–2.17 Å. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.27–2.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and three equivalent Cd2+ atoms. Inmore »« less
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