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Title: Materials Data on As2PbS4 by Materials Project

Abstract

PbAs2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.13 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing AsS5 square pyramids. There are a spread of As–S bond distances ranging from 2.30–2.76 Å. In the second As3+ site, As3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing AsS5 square pyramids. There are a spread of As–S bond distances ranging from 2.28–2.96 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Pb2+ and four As3+ atoms to form distorted edge-sharing SAs4Pb square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three equivalent As3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two equivalent As3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ andmore » one As3+ atom.« less

Publication Date:
Other Number(s):
mp-19941
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; As2PbS4; As-Pb-S
OSTI Identifier:
1195126
DOI:
https://doi.org/10.17188/1195126

Citation Formats

The Materials Project. Materials Data on As2PbS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1195126.
The Materials Project. Materials Data on As2PbS4 by Materials Project. United States. doi:https://doi.org/10.17188/1195126
The Materials Project. 2020. "Materials Data on As2PbS4 by Materials Project". United States. doi:https://doi.org/10.17188/1195126. https://www.osti.gov/servlets/purl/1195126. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1195126,
title = {Materials Data on As2PbS4 by Materials Project},
author = {The Materials Project},
abstractNote = {PbAs2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.13 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing AsS5 square pyramids. There are a spread of As–S bond distances ranging from 2.30–2.76 Å. In the second As3+ site, As3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing AsS5 square pyramids. There are a spread of As–S bond distances ranging from 2.28–2.96 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Pb2+ and four As3+ atoms to form distorted edge-sharing SAs4Pb square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three equivalent As3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two equivalent As3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one As3+ atom.},
doi = {10.17188/1195126},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}