Materials Data on ScRe4H8NO20 by Materials Project

doi:10.17188/1287711

Title: Materials Data on ScRe4H8NO20 by Materials Project

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Abstract

(ScRe4(H2O5)4)2N2 crystallizes in the tetragonal P-4n2 space group. The structure is zero-dimensional and consists of two ammonia molecules and two ScRe4(H2O5)4 clusters. In each ScRe4(H2O5)4 cluster, Sc3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.24 Å) and four longer (2.27 Å) Sc–O bond lengths. Re6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.78 Å. 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 0.99 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 Sc3+ 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:: Thu Apr 30 00:00:00 EDT 2020

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)

Contributing Org.:: MIT; UC Berkeley; Duke; U Louvain

OSTI Identifier:: 1287711

Report Number(s):: mp-733822

DOE Contract Number:: AC02-05CH11231; EDCBEE

Resource Type:: Data

Resource Relation:: Related Information: https://materialsproject.org/citing

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; crystal structure; ScRe4H8NO20; H-N-O-Re-Sc

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                    The Materials Project. Materials Data on ScRe4H8NO20 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287711.

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                    The Materials Project. Materials Data on ScRe4H8NO20 by Materials Project.  United States.  https://doi.org/10.17188/1287711

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                    The Materials Project. 2020.  
        "Materials Data on ScRe4H8NO20 by Materials Project".  United States.  https://doi.org/10.17188/1287711.  https://www.osti.gov/servlets/purl/1287711.

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@article{osti_1287711,

  title        = {Materials Data on ScRe4H8NO20 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(ScRe4(H2O5)4)2N2 crystallizes in the tetragonal P-4n2 space group. The structure is zero-dimensional and consists of two ammonia molecules and two ScRe4(H2O5)4 clusters. In each ScRe4(H2O5)4 cluster, Sc3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.24 Å) and four longer (2.27 Å) Sc–O bond lengths. Re6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.78 Å. 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 0.99 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 Sc3+ 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 Sc3+ and one Re6+ atom.},

  doi          = {10.17188/1287711},

  url          = {https://www.osti.gov/biblio/1287711},
  journal      = {},
number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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