Materials Data on ReS6N5Cl6 by Materials Project

doi:10.17188/1656333

Title: Materials Data on ReS6N5Cl6 by Materials Project

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Abstract

ReS2(NCl3)2N3S4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four N3S4 clusters and four ReS2(NCl3)2 clusters. In each N3S4 cluster, there are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the third N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.56 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ atom. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In each ReS2(NCl3)2 cluster, Re3+ is bonded in a 6-coordinatemore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1202292

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; ReS6N5Cl6; Cl-N-Re-S

OSTI Identifier:: 1656333

DOI:: https://doi.org/10.17188/1656333

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                    The Materials Project. Materials Data on ReS6N5Cl6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1656333.

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                    The Materials Project. Materials Data on ReS6N5Cl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1656333

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                    The Materials Project. 2019.  
"Materials Data on ReS6N5Cl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1656333.  https://www.osti.gov/servlets/purl/1656333. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1656333,

  title        = {Materials Data on ReS6N5Cl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ReS2(NCl3)2N3S4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four N3S4 clusters and four ReS2(NCl3)2 clusters. In each N3S4 cluster, there are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the third N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.56 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ atom. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In each ReS2(NCl3)2 cluster, Re3+ is bonded in a 6-coordinate geometry to two N3+ and four Cl1- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) Re–N bond length. There are a spread of Re–Cl bond distances ranging from 2.39–2.48 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a distorted single-bond geometry to one Re3+ and one S2- atom. The N–S bond length is 1.53 Å. In the second N3+ site, N3+ is bonded in a distorted single-bond geometry to one Re3+ and one S2- atom. The N–S bond length is 1.55 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N3+ and one Cl1- atom. The S–Cl bond length is 2.08 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one N3+ and one Cl1- atom. The S–Cl bond length is 2.11 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ atom.},

  doi          = {10.17188/1656333},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1656333

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