Materials Data on CaTa2O6 by Materials Project

doi:10.17188/1267705

Title: Materials Data on CaTa2O6 by Materials Project

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Abstract

CaTa2O6 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.81 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent TaO6 octahedra. All Ca–O bond lengths are 2.77 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and a faceface with one CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–23°. There is three shorter (1.99 Å) and three longer (2.00 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent Ta5+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-554038

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; CaTa2O6; Ca-O-Ta

OSTI Identifier:: 1267705

DOI:: https://doi.org/10.17188/1267705

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                    The Materials Project. Materials Data on CaTa2O6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267705.

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                    The Materials Project. Materials Data on CaTa2O6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267705

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                    The Materials Project. 2020.  
"Materials Data on CaTa2O6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267705.  https://www.osti.gov/servlets/purl/1267705. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1267705,

  title        = {Materials Data on CaTa2O6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaTa2O6 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.81 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent TaO6 octahedra. All Ca–O bond lengths are 2.77 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and a faceface with one CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–23°. There is three shorter (1.99 Å) and three longer (2.00 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent Ta5+ atoms.},

  doi          = {10.17188/1267705},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1267705

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