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

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 » 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.« less

Publication Date:
Other Number(s):
mp-1213275
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
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.
The Materials Project. Materials Data on H10PdC2S2(N4O3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1749254
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
@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 = {2020},
month = {4}
}