Materials Data on CdH12C2S2(N4Cl)2 by Materials Project

doi:10.17188/1686758

Title: Materials Data on CdH12C2S2(N4Cl)2 by Materials Project

Dataset
Other Related Research

Abstract

CdC2H12S2(N4Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CdC2H12S2(N4Cl)2 clusters. Cd2+ is bonded in an octahedral geometry to two equivalent N2-, two equivalent S2-, and two equivalent Cl1- atoms. Both Cd–N bond lengths are 2.39 Å. Both Cd–S bond lengths are 2.62 Å. Both Cd–Cl bond lengths are 2.77 Å. C4+ is bonded in a distorted trigonal planar geometry to two N2- and one S2- atom. Both C–N bond lengths are 1.35 Å. The C–S bond length is 1.70 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a 3-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.03 Å. In the second N2- site, N2- is bonded in a water-like geometry to one N2- and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N2- site, N2- is bonded in a distorted water-like geometry to one Cd2+, one N2-, and two H1+ atoms. The N–N bond length is 1.40 Å. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In themore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1200189

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; CdH12C2S2(N4Cl)2; C-Cd-Cl-H-N-S

OSTI Identifier:: 1686758

DOI:: https://doi.org/10.17188/1686758

Citation Formats


                    The Materials Project. Materials Data on CdH12C2S2(N4Cl)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1686758.

Copy to clipboard


                    The Materials Project. Materials Data on CdH12C2S2(N4Cl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686758

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on CdH12C2S2(N4Cl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1686758.  https://www.osti.gov/servlets/purl/1686758. Pub date:Sat Jan 12 00:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1686758,

  title        = {Materials Data on CdH12C2S2(N4Cl)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CdC2H12S2(N4Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CdC2H12S2(N4Cl)2 clusters. Cd2+ is bonded in an octahedral geometry to two equivalent N2-, two equivalent S2-, and two equivalent Cl1- atoms. Both Cd–N bond lengths are 2.39 Å. Both Cd–S bond lengths are 2.62 Å. Both Cd–Cl bond lengths are 2.77 Å. C4+ is bonded in a distorted trigonal planar geometry to two N2- and one S2- atom. Both C–N bond lengths are 1.35 Å. The C–S bond length is 1.70 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a 3-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.03 Å. In the second N2- site, N2- is bonded in a water-like geometry to one N2- and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N2- site, N2- is bonded in a distorted water-like geometry to one Cd2+, one N2-, and two H1+ atoms. The N–N bond length is 1.40 Å. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fourth N2- site, N2- is bonded in a 3-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–H bond length is 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. S2- is bonded in an L-shaped geometry to one Cd2+ and one C4+ atom. Cl1- is bonded in a single-bond geometry to one Cd2+ atom.},

  doi          = {10.17188/1686758},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

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

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

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1686758

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on ZnH8C4(N4Cl)2 by Materials Project

Dataset The Materials Project

ZnC4H8(N4Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ZnC4H8(N4Cl)2 clusters. Zn2+ is bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. Both Zn–N bond lengths are 2.00 Å. There are one shorter (2.27 Å) and one longer (2.31 Å) Zn–Cl bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonalmore »« less
Materials Data on FeH16C4S4(N4Cl)2 by Materials Project

Dataset The Materials Project

FeC4H16S4(N4Cl)2 is Tungsten-like structured and crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of four FeC4H16S4(N4Cl)2 clusters. Fe2+ is bonded in an octahedral geometry to four S2- and two equivalent Cl1- atoms. There are two shorter (2.50 Å) and two longer (2.58 Å) Fe–S bond lengths. Both Fe–Cl bond lengths are 2.55 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. Inmore »« less
Materials Data on H16PdC4S4(N4Cl)2 by Materials Project

Dataset The Materials Project

PdC4H16(N2S)4Cl2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four PdC4H16(N2S)4 clusters. In each PdC4H16(N2S)4 cluster, Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Pd–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- 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 1.74more »« less
Materials Data on CdH16C4S4(N4Cl)2 by Materials Project

Dataset The Materials Project

CdC4H16S4(N4Cl)2 is Tungsten structured and crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of four CdC4H16S4(N4Cl)2 clusters. Cd2+ is bonded in an octahedral geometry to four S2- and two equivalent Cl1- atoms. There are two shorter (2.73 Å) and two longer (2.82 Å) Cd–S bond lengths. Both Cd–Cl bond lengths are 2.69 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.71 Å. Inmore »« less
Materials Data on NiH16C4S4(N4Cl)2 by Materials Project

Dataset The Materials Project

NiC4H16S4(N4Cl)2 crystallizes in the tetragonal I4 space group. The structure is zero-dimensional and consists of two NiC4H16S4(N4Cl)2 clusters. Ni2+ is bonded in an octahedral geometry to four equivalent S2- and two Cl1- atoms. All Ni–S bond lengths are 2.45 Å. There are one shorter (2.41 Å) and one longer (2.54 Å) Ni–Cl bond lengths. C4+ is bonded in a distorted trigonal planar geometry to two N3- 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 1.72 Å. There are two inequivalent N3- sites. In the firstmore »« less

Similar Records