Materials Data on CdH16C4S4(N5O3)2 by Materials Project

doi:10.17188/1699766

Title: Materials Data on CdH16C4S4(N5O3)2 by Materials Project

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Abstract

CdC4H16S4(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 CdC4H16S4(N3O)3 clusters. In each CdC4H16S4(N3O)3 cluster, Cd2+ is bonded in a 4-coordinate geometry to four S2- and one O2- atom. There are a spread of Cd–S bond distances ranging from 2.55–2.64 Å. The Cd–O bond length is 3.00 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.40- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to two N+1.40- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. In the third C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.40- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.75 Å. In the fourth C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.40- and one S2- atom. There is one shorter (1.33 Å) andmore »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-1201285

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Cd-H-N-O-S; CdH16C4S4(N5O3)2; crystal structure

OSTI Identifier:: 1699766

DOI:: https://doi.org/10.17188/1699766

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                    Materials Data on CdH16C4S4(N5O3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1699766.

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                    Materials Data on CdH16C4S4(N5O3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1699766

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                    2020.  
"Materials Data on CdH16C4S4(N5O3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1699766.  https://www.osti.gov/servlets/purl/1699766. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1699766,

  title        = {Materials Data on CdH16C4S4(N5O3)2 by Materials Project},

  
  abstractNote = {CdC4H16S4(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 CdC4H16S4(N3O)3 clusters. In each CdC4H16S4(N3O)3 cluster, Cd2+ is bonded in a 4-coordinate geometry to four S2- and one O2- atom. There are a spread of Cd–S bond distances ranging from 2.55–2.64 Å. The Cd–O bond length is 3.00 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.40- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to two N+1.40- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. In the third C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.40- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.75 Å. In the fourth C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.40- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.73 Å. There are nine inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the third N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the sixth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the seventh N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the eighth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the ninth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Cd2+ and one C4+ atom. In the second 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 3.13 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Cd2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Cd2+ and one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cd2+, one N+1.40-, and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+1.40- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.40- atom.},

  doi          = {10.17188/1699766},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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