Materials Data on NaAu(Cl2O)2 by Materials Project

doi:10.17188/1709713

Title: Materials Data on NaAu(Cl2O)2 by Materials Project

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Abstract

NaAu(OCl2)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaAu(OCl2)2 sheets oriented in the (0, 0, 1) direction. Na is bonded in a 7-coordinate geometry to four equivalent O and three Cl atoms. There are two shorter (2.82 Å) and two longer (2.86 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.68–2.86 Å. Au is bonded in a square co-planar geometry to four Cl atoms. There are a spread of Au–Cl bond distances ranging from 2.31–2.34 Å. O is bonded in a distorted T-shaped geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Au atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one Na and one Au atom. In the third Cl site, Cl is bonded in an L-shaped geometry to one Na and one Au atom. In the fourth Cl site, Cl is bonded in an L-shaped geometry to one Na and one Au atom.

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1180277

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; NaAu(Cl2O)2; Au-Cl-Na-O

OSTI Identifier:: 1709713

DOI:: https://doi.org/10.17188/1709713

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                    The Materials Project. Materials Data on NaAu(Cl2O)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1709713.

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                    The Materials Project. Materials Data on NaAu(Cl2O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1709713

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                    The Materials Project. 2019.  
"Materials Data on NaAu(Cl2O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1709713.  https://www.osti.gov/servlets/purl/1709713. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1709713,

  title        = {Materials Data on NaAu(Cl2O)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaAu(OCl2)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaAu(OCl2)2 sheets oriented in the (0, 0, 1) direction. Na is bonded in a 7-coordinate geometry to four equivalent O and three Cl atoms. There are two shorter (2.82 Å) and two longer (2.86 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.68–2.86 Å. Au is bonded in a square co-planar geometry to four Cl atoms. There are a spread of Au–Cl bond distances ranging from 2.31–2.34 Å. O is bonded in a distorted T-shaped geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Au atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one Na and one Au atom. In the third Cl site, Cl is bonded in an L-shaped geometry to one Na and one Au atom. In the fourth Cl site, Cl is bonded in an L-shaped geometry to one Na and one Au atom.},

  doi          = {10.17188/1709713},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1709713

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