Materials Data on InRe4H8NO20 by Materials Project

doi:10.17188/1285615

Title: Materials Data on InRe4H8NO20 by Materials Project

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Abstract

(Re4In(H2O5)4)2N2 crystallizes in the tetragonal P-4n2 space group. The structure is zero-dimensional and consists of two ammonia molecules and two Re4In(H2O5)4 clusters. In each Re4In(H2O5)4 cluster, Re6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. In3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.30 Å) In–O bond lengths. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re6+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-703326

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; InRe4H8NO20; H-In-N-O-Re

OSTI Identifier:: 1285615

DOI:: https://doi.org/10.17188/1285615

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                    The Materials Project. Materials Data on InRe4H8NO20 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285615.

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                    The Materials Project. Materials Data on InRe4H8NO20 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285615

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                    The Materials Project. 2020.  
"Materials Data on InRe4H8NO20 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285615.  https://www.osti.gov/servlets/purl/1285615. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1285615,

  title        = {Materials Data on InRe4H8NO20 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Re4In(H2O5)4)2N2 crystallizes in the tetragonal P-4n2 space group. The structure is zero-dimensional and consists of two ammonia molecules and two Re4In(H2O5)4 clusters. In each Re4In(H2O5)4 cluster, Re6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. In3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.30 Å) In–O bond lengths. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one In3+ atom.},

  doi          = {10.17188/1285615},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1285615

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