Materials Data on ReHCSN2Cl3O by Materials Project

doi:10.17188/1753352

Title: Materials Data on ReHCSN2Cl3O by Materials Project

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Abstract

ReHOCl3CN2S crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four CN2S clusters and four ReHOCl3 clusters. In each CN2S cluster, C4+ is bonded in a 1-coordinate geometry to two N+2.50- and one S2- atom. Both C–N bond lengths are 1.40 Å. The C–S bond length is 1.60 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a 1-coordinate geometry to one C4+ and one N+2.50- atom. The N–N bond length is 1.29 Å. In the second N+2.50- site, N+2.50- is bonded in a 1-coordinate geometry to one C4+ and one N+2.50- atom. S2- is bonded in a distorted single-bond geometry to one C4+ atom. In each ReHOCl3 cluster, Re7+ is bonded in a 5-coordinate geometry to one H1+, one O2-, and three Cl1- atoms. The Re–H bond length is 1.71 Å. The Re–O bond length is 1.73 Å. There are one shorter (2.26 Å) and two longer (2.31 Å) Re–Cl bond lengths. H1+ is bonded in a single-bond geometry to one Re7+ atom. O2- is bonded in a single-bond geometry to one Re7+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1209817

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; ReHCSN2Cl3O; C-Cl-H-N-O-Re-S

OSTI Identifier:: 1753352

DOI:: https://doi.org/10.17188/1753352

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                    The Materials Project. Materials Data on ReHCSN2Cl3O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753352.

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                    The Materials Project. Materials Data on ReHCSN2Cl3O by Materials Project.  United States.  doi:https://doi.org/10.17188/1753352

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                    The Materials Project. 2020.  
"Materials Data on ReHCSN2Cl3O by Materials Project".  United States.  doi:https://doi.org/10.17188/1753352.  https://www.osti.gov/servlets/purl/1753352. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1753352,

  title        = {Materials Data on ReHCSN2Cl3O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ReHOCl3CN2S crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four CN2S clusters and four ReHOCl3 clusters. In each CN2S cluster, C4+ is bonded in a 1-coordinate geometry to two N+2.50- and one S2- atom. Both C–N bond lengths are 1.40 Å. The C–S bond length is 1.60 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a 1-coordinate geometry to one C4+ and one N+2.50- atom. The N–N bond length is 1.29 Å. In the second N+2.50- site, N+2.50- is bonded in a 1-coordinate geometry to one C4+ and one N+2.50- atom. S2- is bonded in a distorted single-bond geometry to one C4+ atom. In each ReHOCl3 cluster, Re7+ is bonded in a 5-coordinate geometry to one H1+, one O2-, and three Cl1- atoms. The Re–H bond length is 1.71 Å. The Re–O bond length is 1.73 Å. There are one shorter (2.26 Å) and two longer (2.31 Å) Re–Cl bond lengths. H1+ is bonded in a single-bond geometry to one Re7+ atom. O2- is bonded in a single-bond geometry to one Re7+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom.},

  doi          = {10.17188/1753352},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1753352

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