Materials Data on ReCSN2Cl3O2 by Materials Project

doi:10.17188/1744255

Title: Materials Data on ReCSN2Cl3O2 by Materials Project

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Abstract

ReO2Cl3CN2S is Modderite structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four thiocyanamide molecules and four ReO2Cl3 clusters. In each ReO2Cl3 cluster, Re3+ is bonded in a distorted trigonal bipyramidal geometry to two O2- and three Cl1- atoms. There is one shorter (1.72 Å) and one longer (1.73 Å) Re–O bond length. There are a spread of Re–Cl bond distances ranging from 2.28–2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re3+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1204366

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; ReCSN2Cl3O2; C-Cl-N-O-Re-S

OSTI Identifier:: 1744255

DOI:: https://doi.org/10.17188/1744255

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                    The Materials Project. Materials Data on ReCSN2Cl3O2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744255.

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                    The Materials Project. Materials Data on ReCSN2Cl3O2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744255

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                    The Materials Project. 2020.  
"Materials Data on ReCSN2Cl3O2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744255.  https://www.osti.gov/servlets/purl/1744255. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1744255,

  title        = {Materials Data on ReCSN2Cl3O2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ReO2Cl3CN2S is Modderite structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four thiocyanamide molecules and four ReO2Cl3 clusters. In each ReO2Cl3 cluster, Re3+ is bonded in a distorted trigonal bipyramidal geometry to two O2- and three Cl1- atoms. There is one shorter (1.72 Å) and one longer (1.73 Å) Re–O bond length. There are a spread of Re–Cl bond distances ranging from 2.28–2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re3+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom.},

  doi          = {10.17188/1744255},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1744255

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