Materials Data on SeS5(NCl)5 by Materials Project

doi:10.17188/1685364

Title: Materials Data on SeS5(NCl)5 by Materials Project

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Abstract

N4S5NSeCl5 is TlF-II structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four N4S5 clusters and four NSeCl5 clusters. In each N4S5 cluster, there are two inequivalent N+3.40+ sites. In the first N+3.40+ site, N+3.40+ 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 N+3.40+ site, N+3.40+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.58 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+3.40+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent N+3.40+ atoms. In the third S2- site, S2- is bonded in a single-bond geometry to one N+3.40+ atom. In each NSeCl5 cluster, N+3.40+ is bonded in a bent 120 degrees geometry to one Se2- and one Cl1- atom. The N–Se bond length is 1.98 Å. The N–Cl bond length is 1.65 Å. Se2- is bonded in a distorted square pyramidal geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1209434

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; SeS5(NCl)5; Cl-N-S-Se

OSTI Identifier:: 1685364

DOI:: https://doi.org/10.17188/1685364

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                    The Materials Project. Materials Data on SeS5(NCl)5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1685364.

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                    The Materials Project. Materials Data on SeS5(NCl)5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685364

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                    The Materials Project. 2019.  
"Materials Data on SeS5(NCl)5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685364.  https://www.osti.gov/servlets/purl/1685364. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1685364,

  title        = {Materials Data on SeS5(NCl)5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {N4S5NSeCl5 is TlF-II structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four N4S5 clusters and four NSeCl5 clusters. In each N4S5 cluster, there are two inequivalent N+3.40+ sites. In the first N+3.40+ site, N+3.40+ 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 N+3.40+ site, N+3.40+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.58 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+3.40+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent N+3.40+ atoms. In the third S2- site, S2- is bonded in a single-bond geometry to one N+3.40+ atom. In each NSeCl5 cluster, N+3.40+ is bonded in a bent 120 degrees geometry to one Se2- and one Cl1- atom. The N–Se bond length is 1.98 Å. The N–Cl bond length is 1.65 Å. Se2- is bonded in a distorted square pyramidal geometry to one N+3.40+ and four Cl1- atoms. There are two shorter (2.36 Å) and two longer (2.44 Å) Se–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+3.40+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.},

  doi          = {10.17188/1685364},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1685364

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