Materials Data on CsNaMoO6 by Materials Project

doi:10.17188/1663808

Title: Materials Data on CsNaMoO6 by Materials Project

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Abstract

CsNaMoO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.54 Å. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.90 Å. Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Cs and two equivalent Na atoms. In the second O site, O is bonded in a 4-coordinate geometry to one Cs, two equivalent Na, and one Mo atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Cs and one Mo atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Mo atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Cs and one Mo atom. In the sixth O site, O is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1204588

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; CsNaMoO6; Cs-Mo-Na-O

OSTI Identifier:: 1663808

DOI:: https://doi.org/10.17188/1663808

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                    The Materials Project. Materials Data on CsNaMoO6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1663808.

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                    The Materials Project. Materials Data on CsNaMoO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663808

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                    The Materials Project. 2019.  
"Materials Data on CsNaMoO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1663808.  https://www.osti.gov/servlets/purl/1663808. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1663808,

  title        = {Materials Data on CsNaMoO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsNaMoO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.54 Å. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.90 Å. Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Cs and two equivalent Na atoms. In the second O site, O is bonded in a 4-coordinate geometry to one Cs, two equivalent Na, and one Mo atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Cs and one Mo atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Mo atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Cs and one Mo atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to one Cs and two equivalent Na atoms.},

  doi          = {10.17188/1663808},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1663808

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