Materials Data on ReH12C2S2N4Cl5O3 by Materials Project

doi:10.17188/1287262

Title: Materials Data on ReH12C2S2N4Cl5O3 by Materials Project

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Abstract

(ReH2(OCl2)2)2(CN2H4S)4(H2O)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ac1nqwuv molecules, four hydrochloric acid molecules, four water molecules, and four ReH2(OCl2)2 clusters. In each ReH2(OCl2)2 cluster, Re7+ is bonded in a distorted octahedral geometry to two O2- and four Cl1- atoms. There are one shorter (1.70 Å) and one longer (2.31 Å) Re–O bond lengths. There are a spread of Re–Cl bond distances ranging from 2.35–2.39 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 1.00 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Re7+ and two H1+ atoms. There are four 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 amore »« less

Authors:: The Materials Project

Publication Date:: 2017-05-11

Other Number(s):: mp-720928

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; ReH12C2S2N4Cl5O3; C-Cl-H-N-O-Re-S

OSTI Identifier:: 1287262

DOI:: https://doi.org/10.17188/1287262

Citation Formats


                    The Materials Project. Materials Data on ReH12C2S2N4Cl5O3 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1287262.

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                    The Materials Project. Materials Data on ReH12C2S2N4Cl5O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287262

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                    The Materials Project. 2017.  
"Materials Data on ReH12C2S2N4Cl5O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287262.  https://www.osti.gov/servlets/purl/1287262. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1287262,

  title        = {Materials Data on ReH12C2S2N4Cl5O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(ReH2(OCl2)2)2(CN2H4S)4(H2O)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ac1nqwuv molecules, four hydrochloric acid molecules, four water molecules, and four ReH2(OCl2)2 clusters. In each ReH2(OCl2)2 cluster, Re7+ is bonded in a distorted octahedral geometry to two O2- and four Cl1- atoms. There are one shorter (1.70 Å) and one longer (2.31 Å) Re–O bond lengths. There are a spread of Re–Cl bond distances ranging from 2.35–2.39 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 1.00 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Re7+ and two H1+ atoms. There are four 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. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom.},

  doi          = {10.17188/1287262},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1287262

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