Materials Data on ReH22C4S4N8Cl8O3 by Materials Project

doi:10.17188/1287256

Title: Materials Data on ReH22C4S4N8Cl8O3 by Materials Project

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Abstract

ReH4(OCl3)2(CN2H4S)4H2OCl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ac1nqwuv molecules, eight hydrochloric acid molecules, four water molecules, and four ReH4(OCl3)2 clusters. In each ReH4(OCl3)2 cluster, Re7+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The Re–O bond length is 2.10 Å. There are three shorter (2.36 Å) and two longer (2.37 Å) Re–Cl bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.02 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the third 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 trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Re7+ andmore »« less

Authors:: The Materials Project

Publication Date:: 2014-12-21

Other Number(s):: mp-720895

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; ReH22C4S4N8Cl8O3; C-Cl-H-N-O-Re-S

OSTI Identifier:: 1287256

DOI:: https://doi.org/10.17188/1287256

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                    The Materials Project. Materials Data on ReH22C4S4N8Cl8O3 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1287256.

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                    The Materials Project. Materials Data on ReH22C4S4N8Cl8O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287256

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                    The Materials Project. 2014.  
"Materials Data on ReH22C4S4N8Cl8O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287256.  https://www.osti.gov/servlets/purl/1287256. Pub date:Sun Dec 21 05:00:00 UTC 2014

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@article{osti_1287256,

  title        = {Materials Data on ReH22C4S4N8Cl8O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ReH4(OCl3)2(CN2H4S)4H2OCl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ac1nqwuv molecules, eight hydrochloric acid molecules, four water molecules, and four ReH4(OCl3)2 clusters. In each ReH4(OCl3)2 cluster, Re7+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The Re–O bond length is 2.10 Å. There are three shorter (2.36 Å) and two longer (2.37 Å) Re–Cl bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.02 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the third 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 trigonal non-coplanar geometry to three H1+ atoms. 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 H1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom.},

  doi          = {10.17188/1287256},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {12}

}

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DOI: https://doi.org/10.17188/1287256

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