Materials Data on NiC14S2N2O3 by Materials Project

doi:10.17188/1728290

Title: Materials Data on NiC14S2N2O3 by Materials Project

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Abstract

(C)6NiC8N2S2O3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1-butene molecules, four ethyne molecules, and two NiC8N2S2O3 clusters. In each NiC8N2S2O3 cluster, Ni2+ is bonded to two N3-, one S2-, and three O2- atoms to form distorted edge-sharing NiSN2O3 octahedra. There are one shorter (2.11 Å) and one longer (2.12 Å) Ni–N bond lengths. The Ni–S bond length is 2.38 Å. There are a spread of Ni–O bond distances ranging from 2.10–2.16 Å. There are eight inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.39 Å. The C–N bond length is 1.26 Å. In the second C1+ site, C1+ is bonded in a 2-coordinate geometry to two C1+ atoms. There is one shorter (1.31 Å) and one longer (1.37 Å) C–C bond length. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.26 Å. In the fourth C1+ site, C1+ is bonded in a distorted bent 120 degrees geometry to two C1+ atoms. The C–C bond length is 1.36 Å. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1201562

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; NiC14S2N2O3; C-N-Ni-O-S

OSTI Identifier:: 1728290

DOI:: https://doi.org/10.17188/1728290

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                    The Materials Project. Materials Data on NiC14S2N2O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1728290.

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                    The Materials Project. Materials Data on NiC14S2N2O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728290

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                    The Materials Project. 2020.  
"Materials Data on NiC14S2N2O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728290.  https://www.osti.gov/servlets/purl/1728290. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1728290,

  title        = {Materials Data on NiC14S2N2O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(C)6NiC8N2S2O3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1-butene molecules, four ethyne molecules, and two NiC8N2S2O3 clusters. In each NiC8N2S2O3 cluster, Ni2+ is bonded to two N3-, one S2-, and three O2- atoms to form distorted edge-sharing NiSN2O3 octahedra. There are one shorter (2.11 Å) and one longer (2.12 Å) Ni–N bond lengths. The Ni–S bond length is 2.38 Å. There are a spread of Ni–O bond distances ranging from 2.10–2.16 Å. There are eight inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.39 Å. The C–N bond length is 1.26 Å. In the second C1+ site, C1+ is bonded in a 2-coordinate geometry to two C1+ atoms. There is one shorter (1.31 Å) and one longer (1.37 Å) C–C bond length. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.26 Å. In the fourth C1+ site, C1+ is bonded in a distorted bent 120 degrees geometry to two C1+ atoms. The C–C bond length is 1.36 Å. In the fifth C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.41 Å. In the sixth C1+ site, C1+ is bonded in a 2-coordinate geometry to one C1+ atom. In the seventh C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.41 Å. In the eighth C1+ site, C1+ is bonded in a 2-coordinate geometry to two C1+ atoms. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ni2+ and two C1+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ni2+ and two C1+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. The S–S bond length is 2.02 Å. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Ni2+ and one S2- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Ni2+ and one S2- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.},

  doi          = {10.17188/1728290},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1728290

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