Materials Data on CdH4CS2(NO3)2 by Materials Project

doi:10.17188/1729957

Title: Materials Data on CdH4CS2(NO3)2 by Materials Project

Dataset
Other Related Research

Abstract

CdCH4S2(NO3)2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four CdCH4S2(NO3)2 ribbons oriented in the (1, 0, 0) direction. Cd2+ is bonded in a 6-coordinate geometry to two equivalent S2- and four O2- atoms. There are one shorter (2.70 Å) and one longer (2.71 Å) Cd–S bond lengths. There are a spread of Cd–O bond distances ranging from 2.21–2.33 Å. C4+ 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. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a distorted bent 120 degrees 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 N3+ site, N3+ is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3+ atom. In the second H1+ site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1198870

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; CdH4CS2(NO3)2; C-Cd-H-N-O-S

OSTI Identifier:: 1729957

DOI:: https://doi.org/10.17188/1729957

Citation Formats


                    The Materials Project. Materials Data on CdH4CS2(NO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729957.

Copy to clipboard


                    The Materials Project. Materials Data on CdH4CS2(NO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729957

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on CdH4CS2(NO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729957.  https://www.osti.gov/servlets/purl/1729957. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1729957,

  title        = {Materials Data on CdH4CS2(NO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CdCH4S2(NO3)2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four CdCH4S2(NO3)2 ribbons oriented in the (1, 0, 0) direction. Cd2+ is bonded in a 6-coordinate geometry to two equivalent S2- and four O2- atoms. There are one shorter (2.70 Å) and one longer (2.71 Å) Cd–S bond lengths. There are a spread of Cd–O bond distances ranging from 2.21–2.33 Å. C4+ 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. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a distorted bent 120 degrees 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 N3+ site, N3+ is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cd2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S2- atom.},

  doi          = {10.17188/1729957},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1729957

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Sr(NO3)2 by Materials Project

Dataset The Materials Project

Sr(NO3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form corner-sharing SrO12 cuboctahedra. There are six shorter (2.75 Å) and six longer (2.90 Å) Sr–O bond lengths. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one N5+ atom.
Materials Data on Ca(NO3)2 by Materials Project

Dataset The Materials Project

Ca(NO3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.50 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted water-like geometry to one Ca2+ and one N5+ atom.
Materials Data on CuH8C4(NO3)2 by Materials Project

Dataset The Materials Project

CuC4H8(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuC4H8(NO3)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.25 Å. In themore »« less
Materials Data on Ba(NO3)2 by Materials Project

Dataset The Materials Project

Ba(NO3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form corner-sharing BaO12 cuboctahedra. There are six shorter (2.93 Å) and six longer (3.00 Å) Ba–O bond lengths. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N5+ atom.
Materials Data on Pb(NO3)2 by Materials Project

Dataset The Materials Project

Pb(NO3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Pb2+ is bonded to twelve equivalent O2- atoms to form corner-sharing PbO12 cuboctahedra. There are six shorter (2.78 Å) and six longer (2.94 Å) Pb–O bond lengths. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one N5+ atom.

Similar Records