Materials Data on CdC2S2(BrN2)2 by Materials Project

doi:10.17188/1710932

Title: Materials Data on CdC2S2(BrN2)2 by Materials Project

Dataset
Other Related Research

Abstract

CdC2S2(N2Br)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded in a distorted octahedral geometry to two equivalent N1-, two equivalent S2-, and two Br1- atoms. Both Cd–N bond lengths are 2.35 Å. Both Cd–S bond lengths are 2.98 Å. There are one shorter (2.72 Å) and one longer (2.74 Å) Cd–Br bond lengths. C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.61 Å. In the second N1- site, N1- is bonded in a bent 150 degrees geometry to one Cd2+ and one C4+ atom. S2- is bonded in a distorted single-bond geometry to one Cd2+, one N1-, and two Br1- atoms. There are one shorter (2.90 Å) and one longer (2.94 Å) S–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cd2+ and two equivalent S2- atoms. In the second Br1-more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1214398

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; CdC2S2(BrN2)2; Br-C-Cd-N-S

OSTI Identifier:: 1710932

DOI:: https://doi.org/10.17188/1710932

Citation Formats


                    The Materials Project. Materials Data on CdC2S2(BrN2)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1710932.

Copy to clipboard


                    The Materials Project. Materials Data on CdC2S2(BrN2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1710932

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on CdC2S2(BrN2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1710932.  https://www.osti.gov/servlets/purl/1710932. Pub date:Sat Jan 12 00:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1710932,

  title        = {Materials Data on CdC2S2(BrN2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CdC2S2(N2Br)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded in a distorted octahedral geometry to two equivalent N1-, two equivalent S2-, and two Br1- atoms. Both Cd–N bond lengths are 2.35 Å. Both Cd–S bond lengths are 2.98 Å. There are one shorter (2.72 Å) and one longer (2.74 Å) Cd–Br bond lengths. C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.61 Å. In the second N1- site, N1- is bonded in a bent 150 degrees geometry to one Cd2+ and one C4+ atom. S2- is bonded in a distorted single-bond geometry to one Cd2+, one N1-, and two Br1- atoms. There are one shorter (2.90 Å) and one longer (2.94 Å) S–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cd2+ and two equivalent S2- atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cd2+ and two equivalent S2- atoms.},

  doi          = {10.17188/1710932},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1710932

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on CdC2S2(IN2)2 by Materials Project

Dataset The Materials Project

CdC2S2(N2I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CdC2S2(N2I)2 sheet oriented in the (1, 0, 0) direction. Cd2+ is bonded in a 4-coordinate geometry to one N1-, one S2-, and two I1- atoms. The Cd–N bond length is 2.27 Å. The Cd–S bond length is 2.49 Å. There are one shorter (2.97 Å) and one longer (3.02 Å) Cd–I bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.20 Å) and one longermore »« less
Materials Data on CdC2S2(N4Cl)2 by Materials Project

Dataset The Materials Project

Cd(N2Cl)2(CN2S)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four amino-isothiocyanate molecules and two Cd(N2Cl)2 clusters. In each Cd(N2Cl)2 cluster, Cd2+ is bonded in a 2-coordinate geometry to two equivalent N+0.50- and two equivalent Cl1- atoms. Both Cd–N bond lengths are 3.01 Å. Both Cd–Cl bond lengths are 2.31 Å. There are two inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a single-bond geometry to one N+0.50- atom. The N–N bond length is 1.11 Å. In the second N+0.50- site, N+0.50- is bonded in a distorted bent 150 degrees geometrymore »« less
Materials Data on CdC2S2(N2Cl)2 by Materials Project

Dataset The Materials Project

CdC2S2(N2Cl)2 is alpha Niobium phosphide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is zero-dimensional and consists of two CdC2S2(N2Cl)2 clusters. Cd2+ is bonded in a 4-coordinate geometry to two equivalent S2- and two Cl1- atoms. Both Cd–S bond lengths are 2.64 Å. There are one shorter (2.45 Å) and one longer (2.53 Å) Cd–Cl bond lengths. C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded inmore »« less
Materials Data on H8C2SeS2(BrN2)2 by Materials Project

Dataset The Materials Project

C2N4H8SeS2BrBr crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrobromic acid molecules and two C2N4H8SeS2Br ribbons oriented in the (0, 0, 1) direction. In each C2N4H8SeS2Br ribbon, there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.32 Å. The C–S bond length is 1.77 Å. In the second C3+ site, C3+ is bonded in a distorted bent 120 degrees geometry to two N3- and one S2- atom. There is onemore »« less
Materials Data on K2PtC4(BrN2)2 by Materials Project

Dataset The Materials Project

K2Pt(CN)4Br2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six N3- and two equivalent Br1- atoms. There are a spread of K–N bond distances ranging from 2.91–3.39 Å. There are one shorter (3.57 Å) and one longer (3.58 Å) K–Br bond lengths. Pt2- is bonded in an octahedral geometry to four C+3.50+ and two equivalent Br1- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Pt–C bond lengths. Both Pt–Br bond lengths are 2.53 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site,more »« less

Similar Records