Materials Data on CdC4S4(N5O3)2 by Materials Project

doi:10.17188/1726972

Title: Materials Data on CdC4S4(N5O3)2 by Materials Project

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Abstract

CdC4S4(N3O)3NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitric acid molecules and four CdC4S4(N3O)3 clusters. In each CdC4S4(N3O)3 cluster, Cd2+ is bonded in a 5-coordinate geometry to four S2- and one O2- atom. There are three shorter (2.57 Å) and one longer (2.63 Å) Cd–S bond lengths. The Cd–O bond length is 2.93 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+0.20+ and one S2- atom. There is one shorter (1.30 Å) and one longer (1.31 Å) C–N bond length. The C–S bond length is 1.80 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+0.20+ and one S2- atom. There is one shorter (1.31 Å) and one longer (1.32 Å) C–N bond length. The C–S bond length is 1.81 Å. In the third C4+ site, C4+ is bonded in a 3-coordinate geometry to two N+0.20+ and one S2- atom. There is one shorter (1.29 Å) and one longer (1.30 Å) C–N bond length. The C–S bond length is 1.80 Å. In the fourth C4+ site, C4+ is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1214110

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; CdC4S4(N5O3)2; C-Cd-N-O-S

OSTI Identifier:: 1726972

DOI:: https://doi.org/10.17188/1726972

Citation Formats


                    The Materials Project. Materials Data on CdC4S4(N5O3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1726972.

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                    The Materials Project. Materials Data on CdC4S4(N5O3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1726972

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                    The Materials Project. 2020.  
"Materials Data on CdC4S4(N5O3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1726972.  https://www.osti.gov/servlets/purl/1726972. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1726972,

  title        = {Materials Data on CdC4S4(N5O3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CdC4S4(N3O)3NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitric acid molecules and four CdC4S4(N3O)3 clusters. In each CdC4S4(N3O)3 cluster, Cd2+ is bonded in a 5-coordinate geometry to four S2- and one O2- atom. There are three shorter (2.57 Å) and one longer (2.63 Å) Cd–S bond lengths. The Cd–O bond length is 2.93 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+0.20+ and one S2- atom. There is one shorter (1.30 Å) and one longer (1.31 Å) C–N bond length. The C–S bond length is 1.80 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+0.20+ and one S2- atom. There is one shorter (1.31 Å) and one longer (1.32 Å) C–N bond length. The C–S bond length is 1.81 Å. In the third C4+ site, C4+ is bonded in a 3-coordinate geometry to two N+0.20+ and one S2- atom. There is one shorter (1.29 Å) and one longer (1.30 Å) C–N bond length. The C–S bond length is 1.80 Å. In the fourth C4+ site, C4+ is bonded in a 3-coordinate geometry to two N+0.20+ and one S2- atom. There is one shorter (1.29 Å) and one longer (1.30 Å) C–N bond length. The C–S bond length is 1.82 Å. There are nine inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one C4+ atom. In the second N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one C4+ atom. In the third N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one C4+ atom. In the fourth N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one C4+ atom. In the fifth N+0.20+ site, N+0.20+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. In the sixth N+0.20+ site, N+0.20+ is bonded in a distorted single-bond geometry to one C4+ atom. In the seventh N+0.20+ site, N+0.20+ is bonded in a distorted single-bond geometry to one C4+ atom. In the eighth N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one C4+ atom. In the ninth N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Cd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Cd2+ and one C4+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Cd2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Cd2+, one C4+, and one O2- atom. The S–O bond length is 3.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+0.20+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cd2+, one N+0.20+, and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.20+ atom.},

  doi          = {10.17188/1726972},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1726972

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