Materials Data on Ca2TaWO6 by Materials Project

doi:10.17188/1320992

Title: Materials Data on Ca2TaWO6 by Materials Project

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Abstract

Ca2TaWO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.77 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are four shorter (1.99 Å) and two longer (2.07 Å) Ta–O bond lengths. W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There are a spread of W–O bond distances ranging from 2.12–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one W3+ atom. In the second O2- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mvc-4398

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; Ca2TaWO6; Ca-O-Ta-W

OSTI Identifier:: 1320992

DOI:: https://doi.org/10.17188/1320992

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                    The Materials Project. Materials Data on Ca2TaWO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320992.

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                    The Materials Project. Materials Data on Ca2TaWO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320992

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                    The Materials Project. 2020.  
"Materials Data on Ca2TaWO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320992.  https://www.osti.gov/servlets/purl/1320992. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1320992,

  title        = {Materials Data on Ca2TaWO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2TaWO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.77 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are four shorter (1.99 Å) and two longer (2.07 Å) Ta–O bond lengths. W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There are a spread of W–O bond distances ranging from 2.12–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one W3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one W3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Ta5+ atoms to form distorted corner-sharing OCa2Ta2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent W3+ atoms to form distorted corner-sharing OCa2W2 tetrahedra.},

  doi          = {10.17188/1320992},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1320992

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