Materials Data on H18RuC6(SCl)3 by Materials Project

doi:10.17188/1291415

Title: Materials Data on H18RuC6(SCl)3 by Materials Project

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Abstract

RuC6H18(SCl)3 is beta-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four RuC6H18(SCl)3 clusters. Ru5+ is bonded in an octahedral geometry to three S2- and three Cl1- atoms. There are a spread of Ru–S bond distances ranging from 2.39–2.41 Å. There are a spread of Ru–Cl bond distances ranging from 2.36–2.39 Å. There are six inequivalent C+2.33- sites. In the first C+2.33- site, C+2.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the second C+2.33- site, C+2.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the third C+2.33- site, C+2.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the fourth C+2.33- site, C+2.33- is bonded in a trigonalmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-759409

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; H18RuC6(SCl)3; C-Cl-H-Ru-S

OSTI Identifier:: 1291415

DOI:: https://doi.org/10.17188/1291415

Citation Formats


                    The Materials Project. Materials Data on H18RuC6(SCl)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291415.

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                    The Materials Project. Materials Data on H18RuC6(SCl)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291415

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                    The Materials Project. 2020.  
"Materials Data on H18RuC6(SCl)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291415.  https://www.osti.gov/servlets/purl/1291415. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1291415,

  title        = {Materials Data on H18RuC6(SCl)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RuC6H18(SCl)3 is beta-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four RuC6H18(SCl)3 clusters. Ru5+ is bonded in an octahedral geometry to three S2- and three Cl1- atoms. There are a spread of Ru–S bond distances ranging from 2.39–2.41 Å. There are a spread of Ru–Cl bond distances ranging from 2.36–2.39 Å. There are six inequivalent C+2.33- sites. In the first C+2.33- site, C+2.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the second C+2.33- site, C+2.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the third C+2.33- site, C+2.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the fourth C+2.33- site, C+2.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. In the fifth C+2.33- site, C+2.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. In the sixth C+2.33- site, C+2.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ru5+ and two C+2.33- atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ru5+ and two C+2.33- atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ru5+ and two C+2.33- atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru5+ atom.},

  doi          = {10.17188/1291415},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1291415

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