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Title: Materials Data on H3PbS2N3 by Materials Project

Abstract

PbN3H3S2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PbN3H3S2 clusters. Pb2+ is bonded in a 2-coordinate geometry to two N+0.33- atoms. There are one shorter (2.33 Å) and one longer (2.55 Å) Pb–N bond lengths. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a trigonal non-coplanar geometry to one Pb2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.70 Å) N–S bond length. In the third N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Pb2+ and one S2- atom. The N–S bond length is 1.53 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There aremore » two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N+0.33- atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33- atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-722351
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; H3PbS2N3; H-N-Pb-S
OSTI Identifier:
1287469
DOI:
10.17188/1287469

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H3PbS2N3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287469.
Persson, Kristin, & Project, Materials. Materials Data on H3PbS2N3 by Materials Project. United States. doi:10.17188/1287469.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H3PbS2N3 by Materials Project". United States. doi:10.17188/1287469. https://www.osti.gov/servlets/purl/1287469. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1287469,
title = {Materials Data on H3PbS2N3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {PbN3H3S2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PbN3H3S2 clusters. Pb2+ is bonded in a 2-coordinate geometry to two N+0.33- atoms. There are one shorter (2.33 Å) and one longer (2.55 Å) Pb–N bond lengths. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a trigonal non-coplanar geometry to one Pb2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.70 Å) N–S bond length. In the third N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Pb2+ and one S2- atom. The N–S bond length is 1.53 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N+0.33- atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33- atoms.},
doi = {10.17188/1287469},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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