Materials Data on Re3Ru(N3O7)2 by Materials Project

doi:10.17188/1701247

Title: Materials Data on Re3Ru(N3O7)2 by Materials Project

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Abstract

RuRe3O14(N2)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty-four ammonia molecules, four ruthenium molecules, and four Re3O14 clusters. In each Re3O14 cluster, there are two inequivalent Re+5.67+ sites. In the first Re+5.67+ site, Re+5.67+ is bonded to five O2- atoms to form distorted corner-sharing ReO5 trigonal bipyramids. There are a spread of Re–O bond distances ranging from 1.72–2.18 Å. In the second Re+5.67+ site, Re+5.67+ is bonded to four O2- atoms to form corner-sharing ReO4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.81 Å) Re–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Re+5.67+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.27 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re+5.67+ and one O2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom. Inmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1196627

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; Re3Ru(N3O7)2; N-O-Re-Ru

OSTI Identifier:: 1701247

DOI:: https://doi.org/10.17188/1701247

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                    The Materials Project. Materials Data on Re3Ru(N3O7)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1701247.

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                    The Materials Project. Materials Data on Re3Ru(N3O7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1701247

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                    The Materials Project. 2019.  
"Materials Data on Re3Ru(N3O7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1701247.  https://www.osti.gov/servlets/purl/1701247. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1701247,

  title        = {Materials Data on Re3Ru(N3O7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RuRe3O14(N2)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty-four ammonia molecules, four ruthenium molecules, and four Re3O14 clusters. In each Re3O14 cluster, there are two inequivalent Re+5.67+ sites. In the first Re+5.67+ site, Re+5.67+ is bonded to five O2- atoms to form distorted corner-sharing ReO5 trigonal bipyramids. There are a spread of Re–O bond distances ranging from 1.72–2.18 Å. In the second Re+5.67+ site, Re+5.67+ is bonded to four O2- atoms to form corner-sharing ReO4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.81 Å) Re–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Re+5.67+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.27 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re+5.67+ and one O2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom.},

  doi          = {10.17188/1701247},

  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/10.17188/1701247

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