Materials Data on NaSr2IO6 by Materials Project

doi:10.17188/1663985

Title: Materials Data on NaSr2IO6 by Materials Project

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Abstract

NaSr2O6I is Orthorhombic Perovskite-derived structured and 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 23–26°. There are four shorter (2.32 Å) and two longer (2.35 Å) Na–O bond lengths. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.89 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to one Na, three equivalent Sr, and one I atom. The O–I bond length is 1.91 Å. In the second O site, O is bonded in a distorted see-saw-like geometry to one Na, two equivalent Sr, 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 Sr, and one I atom. The O–I bond length is 1.91 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 rangemore » from 23–26°.« less

Authors:: The Materials Project

Publication Date:: 2018-07-19

Other Number(s):: mp-1106050

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; NaSr2IO6; I-Na-O-Sr

OSTI Identifier:: 1663985

DOI:: https://doi.org/10.17188/1663985

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                    The Materials Project. Materials Data on NaSr2IO6 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1663985.

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                    The Materials Project. Materials Data on NaSr2IO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663985

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                    The Materials Project. 2018.  
"Materials Data on NaSr2IO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1663985.  https://www.osti.gov/servlets/purl/1663985. Pub date:Thu Jul 19 00:00:00 EDT 2018

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@article{osti_1663985,

  title        = {Materials Data on NaSr2IO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaSr2O6I is Orthorhombic Perovskite-derived structured and 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 23–26°. There are four shorter (2.32 Å) and two longer (2.35 Å) Na–O bond lengths. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.89 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to one Na, three equivalent Sr, and one I atom. The O–I bond length is 1.91 Å. In the second O site, O is bonded in a distorted see-saw-like geometry to one Na, two equivalent Sr, 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 Sr, and one I atom. The O–I bond length is 1.91 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 23–26°.},

  doi          = {10.17188/1663985},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1663985

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