Materials Data on ReRhBr6N5Cl by Materials Project

doi:10.17188/1684407

Title: Materials Data on ReRhBr6N5Cl by Materials Project

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Abstract

ReRhN5Cl(Br)6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of twenty-four hydrobromic acid molecules; four rhenium molecules; one RhN5Cl cluster; and one RhN5Cl ribbon oriented in the (1, 0, 0) direction. In the RhN5Cl cluster, Rh3+ is bonded in a 5-coordinate geometry to five N3- and one Cl1- atom. There are a spread of Rh–N bond distances ranging from 1.70–2.01 Å. The Rh–Cl bond length is 2.68 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one Rh3+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one Rh3+ and one Cl1- atom. The N–Cl bond length is 2.84 Å. In the third N3- site, N3- is bonded in a single-bond geometry to one Rh3+ and one Cl1- atom. The N–Cl bond length is 2.82 Å. In the fourth N3- site, N3- is bonded in a single-bond geometry to one Rh3+ and one Cl1- atom. The N–Cl bond length is 2.84 Å. In the fifth N3- site, N3- is bonded in a single-bond geometry to one Rh3+ and two equivalent Cl1- atoms. There are one shorter (2.88 Å) andmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1201300

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; ReRhBr6N5Cl; Br-Cl-N-Re-Rh

OSTI Identifier:: 1684407

DOI:: https://doi.org/10.17188/1684407

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                    The Materials Project. Materials Data on ReRhBr6N5Cl by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1684407.

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                    The Materials Project. Materials Data on ReRhBr6N5Cl by Materials Project.  United States.  doi:https://doi.org/10.17188/1684407

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                    The Materials Project. 2019.  
"Materials Data on ReRhBr6N5Cl by Materials Project".  United States.  doi:https://doi.org/10.17188/1684407.  https://www.osti.gov/servlets/purl/1684407. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1684407,

  title        = {Materials Data on ReRhBr6N5Cl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ReRhN5Cl(Br)6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of twenty-four hydrobromic acid molecules; four rhenium molecules; one RhN5Cl cluster; and one RhN5Cl ribbon oriented in the (1, 0, 0) direction. In the RhN5Cl cluster, Rh3+ is bonded in a 5-coordinate geometry to five N3- and one Cl1- atom. There are a spread of Rh–N bond distances ranging from 1.70–2.01 Å. The Rh–Cl bond length is 2.68 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one Rh3+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one Rh3+ and one Cl1- atom. The N–Cl bond length is 2.84 Å. In the third N3- site, N3- is bonded in a single-bond geometry to one Rh3+ and one Cl1- atom. The N–Cl bond length is 2.82 Å. In the fourth N3- site, N3- is bonded in a single-bond geometry to one Rh3+ and one Cl1- atom. The N–Cl bond length is 2.84 Å. In the fifth N3- site, N3- is bonded in a single-bond geometry to one Rh3+ and two equivalent Cl1- atoms. There are one shorter (2.88 Å) and one longer (3.62 Å) N–Cl bond lengths. Cl1- is bonded in a 1-coordinate geometry to one Rh3+ and five N3- atoms. In the RhN5Cl ribbon, Rh3+ is bonded in a 5-coordinate geometry to five N3- and one Cl1- atom. There are a spread of Rh–N bond distances ranging from 1.70–2.01 Å. The Rh–Cl bond length is 2.64 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one Rh3+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one Rh3+ and one Cl1- atom. The N–Cl bond length is 2.80 Å. In the third N3- site, N3- is bonded in a single-bond geometry to one Rh3+ and two equivalent Cl1- atoms. There are one shorter (2.85 Å) and one longer (3.25 Å) N–Cl bond lengths. In the fourth N3- site, N3- is bonded in a single-bond geometry to one Rh3+ and one Cl1- atom. The N–Cl bond length is 2.82 Å. In the fifth N3- site, N3- is bonded in a single-bond geometry to one Rh3+ and two equivalent Cl1- atoms. There are one shorter (2.85 Å) and one longer (3.36 Å) N–Cl bond lengths. Cl1- is bonded to one Rh3+ and six N3- atoms to form distorted edge-sharing ClRhN6 pentagonal bipyramids.},

  doi          = {10.17188/1684407},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1684407

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