Materials Data on Ca4Ta2O9 by Materials Project

doi:10.17188/1298708

Title: Materials Data on Ca4Ta2O9 by Materials Project

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Abstract

Ca3(CaTa2)O9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with four CaO6 octahedra, edges with two equivalent CaO6 octahedra, edges with three equivalent TaO6 octahedra, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–76°. There are a spread of Ca–O bond distances ranging from 2.24–2.52 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent CaO6 octahedra, corners with six equivalent TaO6 octahedra, edges with three equivalent CaO6 octahedra, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Ca–O bond distances ranging from 2.28–2.61 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with nine CaO6 octahedra, edges with three equivalent CaO6 octahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Ta–O bond distances ranging frommore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-769301

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; Ca4Ta2O9; Ca-O-Ta

OSTI Identifier:: 1298708

DOI:: https://doi.org/10.17188/1298708

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                    The Materials Project. Materials Data on Ca4Ta2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298708.

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                    The Materials Project. Materials Data on Ca4Ta2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1298708

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                    The Materials Project. 2020.  
"Materials Data on Ca4Ta2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1298708.  https://www.osti.gov/servlets/purl/1298708. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1298708,

  title        = {Materials Data on Ca4Ta2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3(CaTa2)O9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with four CaO6 octahedra, edges with two equivalent CaO6 octahedra, edges with three equivalent TaO6 octahedra, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–76°. There are a spread of Ca–O bond distances ranging from 2.24–2.52 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent CaO6 octahedra, corners with six equivalent TaO6 octahedra, edges with three equivalent CaO6 octahedra, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Ca–O bond distances ranging from 2.28–2.61 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with nine CaO6 octahedra, edges with three equivalent CaO6 octahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Ta–O bond distances ranging from 1.89–2.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ta2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ta2 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Ta5+ atom.},

  doi          = {10.17188/1298708},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1298708

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