Materials Data on H10PdC2S2(N4O3)2 by Materials Project

doi:10.17188/1749254

Title: Materials Data on H10PdC2S2(N4O3)2 by Materials Project

Dataset
Other Related Research

Abstract

PdC2N7H10S2O3NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitric acid molecules and four PdC2N7H10S2O3 clusters. In each PdC2N7H10S2O3 cluster, Pd2+ is bonded in a square co-planar geometry to two N+0.50- and two S2- atoms. There are one shorter (2.09 Å) and one longer (2.10 Å) Pd–N bond lengths. Both Pd–S bond lengths are 2.28 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+0.50- 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 trigonal planar geometry to two N+0.50- 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 seven inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a 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. In the second N+0.50- site, N+0.50- is bonded in a trigonal planar geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1213275

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; H10PdC2S2(N4O3)2; C-H-N-O-Pd-S

OSTI Identifier:: 1749254

DOI:: https://doi.org/10.17188/1749254

Citation Formats


                    The Materials Project. Materials Data on H10PdC2S2(N4O3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749254.

Copy to clipboard


                    The Materials Project. Materials Data on H10PdC2S2(N4O3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749254

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on H10PdC2S2(N4O3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1749254.  https://www.osti.gov/servlets/purl/1749254. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1749254,

  title        = {Materials Data on H10PdC2S2(N4O3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PdC2N7H10S2O3NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitric acid molecules and four PdC2N7H10S2O3 clusters. In each PdC2N7H10S2O3 cluster, Pd2+ is bonded in a square co-planar geometry to two N+0.50- and two S2- atoms. There are one shorter (2.09 Å) and one longer (2.10 Å) Pd–N bond lengths. Both Pd–S bond lengths are 2.28 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+0.50- 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 trigonal planar geometry to two N+0.50- 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 seven inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a 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. In the second N+0.50- site, N+0.50- is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the third N+0.50- site, N+0.50- is bonded in a distorted water-like geometry to one Pd2+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fourth N+0.50- site, N+0.50- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the fifth N+0.50- site, N+0.50- is bonded in a distorted water-like geometry to one Pd2+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. In the sixth N+0.50- site, N+0.50- 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 seventh N+0.50- site, N+0.50- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.04 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- and one O2- atom. The H–O bond length is 1.73 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Pd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Pd2+ and one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one N+0.50- and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.50- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.50- atom.},

  doi          = {10.17188/1749254},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1749254

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on MgH20C4Br2(N4O3)2 by Materials Project

Dataset The Materials Project

MgC4H4(N2O3)2(NH2)4(H2)2(H2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four hydrogen molecules, four molecular hydrogen;hydrobromide molecules, and two MgC4H4(N2O3)2 clusters. In each MgC4H4(N2O3)2 cluster, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.23 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.33 Å. The C–O bond length is 1.26 Å. In the second C4+ site,more »« less
Materials Data on Sr3P6(N4O3)2 by Materials Project

Dataset The Materials Project

Sr3P6(N4O3)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to four N3- and six equivalent O2- atoms. There are one shorter (2.83 Å) and three longer (2.92 Å) Sr–N bond lengths. There are three shorter (2.70 Å) and three longer (2.91 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.64 Å. P5+ is bonded to three N3- and one O2- atommore »« less
Materials Data on Ba3P6(N4O3)2 by Materials Project

Dataset The Materials Project

Ba3P6(N4O3)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to four N3- and six equivalent O2- atoms. There are one shorter (2.92 Å) and three longer (3.05 Å) Ba–N bond lengths. There are three shorter (2.83 Å) and three longer (2.98 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.76 Å. P5+ is bonded to three N3- and one O2- atommore »« less
Materials Data on Ni(N4O3)2 by Materials Project

Dataset The Materials Project

Ni(N4O3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four raney alloy molecules and one N4O3 framework. In the N4O3 framework, there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded to six equivalent O2- atoms to form corner-sharing NO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–O bond lengths are 1.96 Å. In the second N1+ site, N1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All N–O bond lengths are 1.96 Å. O2- is bonded to six N1+ atoms to formmore »« less
Materials Data on CdRe2H26C6S6(N4O3)3 by Materials Project

Dataset The Materials Project

(ReO4)2CdC6H24(N2S)6H2O crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight rhenium;tetrahydrate molecules, four water molecules, and four CdC6H24(N2S)6 clusters. In each CdC6H24(N2S)6 cluster, Cd2+ is bonded in an octahedral geometry to six S2- atoms. There are four shorter (2.72 Å) and two longer (2.84 Å) Cd–S bond lengths. There are three 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. In the second C4+ site,more »« less

Similar Records