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Title: Materials Data on H5PbC2SIN6 by Materials Project

Abstract

PbC2N6H5SI crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PbC2N6H5SI sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded in a 7-coordinate geometry to three N2-, two equivalent S2-, and two equivalent I1- atoms. There are a spread of Pb–N bond distances ranging from 2.49–2.77 Å. There are one shorter (2.91 Å) and one longer (3.47 Å) Pb–S bond lengths. There are one shorter (3.42 Å) and one longer (3.60 Å) Pb–I bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N2- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. The C–S bond length is 1.72 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N2- atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are six inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted single-bond geometry to one Pb2+, one C4+, and one N2- atom. The N–N bond length is 1.38 Å. In the second N2- site,more » N2- is bonded in a distorted single-bond geometry to one Pb2+, one C4+, and one N2- atom. In the third N2- site, N2- is bonded in a distorted water-like geometry to one Pb2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N2- site, N2- is bonded in a distorted trigonal planar geometry to two C4+ and one N2- atom. The N–N bond length is 1.40 Å. In the fifth 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 sixth N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. There are five 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. S2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one C4+ atom. I1- is bonded in a 2-coordinate geometry to two equivalent Pb2+ atoms.« less

Publication Date:
Other Number(s):
mp-1213452
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; H5PbC2SIN6; C-H-I-N-Pb-S
OSTI Identifier:
1725177
DOI:
https://doi.org/10.17188/1725177

Citation Formats

The Materials Project. Materials Data on H5PbC2SIN6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1725177.
The Materials Project. Materials Data on H5PbC2SIN6 by Materials Project. United States. doi:https://doi.org/10.17188/1725177
The Materials Project. 2020. "Materials Data on H5PbC2SIN6 by Materials Project". United States. doi:https://doi.org/10.17188/1725177. https://www.osti.gov/servlets/purl/1725177. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1725177,
title = {Materials Data on H5PbC2SIN6 by Materials Project},
author = {The Materials Project},
abstractNote = {PbC2N6H5SI crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PbC2N6H5SI sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded in a 7-coordinate geometry to three N2-, two equivalent S2-, and two equivalent I1- atoms. There are a spread of Pb–N bond distances ranging from 2.49–2.77 Å. There are one shorter (2.91 Å) and one longer (3.47 Å) Pb–S bond lengths. There are one shorter (3.42 Å) and one longer (3.60 Å) Pb–I bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N2- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. The C–S bond length is 1.72 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N2- atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are six inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted single-bond geometry to one Pb2+, one C4+, and one N2- atom. The N–N bond length is 1.38 Å. In the second N2- site, N2- is bonded in a distorted single-bond geometry to one Pb2+, one C4+, and one N2- atom. In the third N2- site, N2- is bonded in a distorted water-like geometry to one Pb2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N2- site, N2- is bonded in a distorted trigonal planar geometry to two C4+ and one N2- atom. The N–N bond length is 1.40 Å. In the fifth 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 sixth N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. There are five 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. S2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one C4+ atom. I1- is bonded in a 2-coordinate geometry to two equivalent Pb2+ atoms.},
doi = {10.17188/1725177},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}