Materials Data on NaCa2IO6 by Materials Project

doi:10.17188/1730477

Title: Materials Data on NaCa2IO6 by Materials Project

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Abstract

NaCa2O6I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with six equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are two shorter (2.30 Å) and four longer (2.39 Å) Na–O bond lengths. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–3.05 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Na, three equivalent Ca, and one I atom. The O–I bond length is 1.92 Å. In the second O site, O is bonded in a distorted see-saw-like geometry to one Na, two equivalent Ca, and one I atom. The O–I bond length is 1.91 Å. In the third O site, O is bonded in a 5-coordinate geometry to one Na, three equivalent Ca, and one I atom. The O–I bond length is 1.90 Å. I is bonded to six O atoms to form IO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1189407

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; NaCa2IO6; Ca-I-Na-O

OSTI Identifier:: 1730477

DOI:: https://doi.org/10.17188/1730477

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                    The Materials Project. Materials Data on NaCa2IO6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1730477.

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                    The Materials Project. Materials Data on NaCa2IO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1730477

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                    The Materials Project. 2019.  
"Materials Data on NaCa2IO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1730477.  https://www.osti.gov/servlets/purl/1730477. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1730477,

  title        = {Materials Data on NaCa2IO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaCa2O6I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with six equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are two shorter (2.30 Å) and four longer (2.39 Å) Na–O bond lengths. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–3.05 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Na, three equivalent Ca, and one I atom. The O–I bond length is 1.92 Å. In the second O site, O is bonded in a distorted see-saw-like geometry to one Na, two equivalent Ca, and one I atom. The O–I bond length is 1.91 Å. In the third O site, O is bonded in a 5-coordinate geometry to one Na, three equivalent Ca, and one I atom. The O–I bond length is 1.90 Å. I is bonded to six O atoms to form IO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°.},

  doi          = {10.17188/1730477},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1730477

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