Materials Data on Ag2H2C2N6O13 by Materials Project

doi:10.17188/1707453

Title: Materials Data on Ag2H2C2N6O13 by Materials Project

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Abstract

(C)2Ag2N6H2O13 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of eight methane molecules and one Ag2N6H2O13 framework. In the Ag2N6H2O13 framework, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ag–O bond distances ranging from 2.60–3.02 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.46–3.11 Å. There are six inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the third N+2.33+ site, N+2.33+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. In the fourth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1196868

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; Ag2H2C2N6O13; Ag-C-H-N-O

OSTI Identifier:: 1707453

DOI:: https://doi.org/10.17188/1707453

Citation Formats


                    The Materials Project. Materials Data on Ag2H2C2N6O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1707453.

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                    The Materials Project. Materials Data on Ag2H2C2N6O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707453

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                    The Materials Project. 2020.  
"Materials Data on Ag2H2C2N6O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707453.  https://www.osti.gov/servlets/purl/1707453. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1707453,

  title        = {Materials Data on Ag2H2C2N6O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(C)2Ag2N6H2O13 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of eight methane molecules and one Ag2N6H2O13 framework. In the Ag2N6H2O13 framework, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ag–O bond distances ranging from 2.60–3.02 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.46–3.11 Å. There are six inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the third N+2.33+ site, N+2.33+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. In the fourth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the fifth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.24 Å. In the sixth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Ag1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Ag1+ and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N+2.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one N+2.33+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N+2.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N+2.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N+2.33+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one N+2.33+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to two equivalent Ag1+ and two H1+ atoms.},

  doi          = {10.17188/1707453},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1707453

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