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Title: Materials Data on In2PbS4 by Materials Project

Abstract

PbIn2S4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of In–S bond distances ranging from 2.58–2.74 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of In–S bond distances ranging from 2.62–2.75 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.99–3.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent In3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the fourthmore » S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent In3+ and two equivalent Pb2+ atoms.« less

Publication Date:
Other Number(s):
mp-619279
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; In2PbS4; In-Pb-S
OSTI Identifier:
1277978
DOI:
10.17188/1277978

Citation Formats

The Materials Project. Materials Data on In2PbS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277978.
The Materials Project. Materials Data on In2PbS4 by Materials Project. United States. doi:10.17188/1277978.
The Materials Project. 2020. "Materials Data on In2PbS4 by Materials Project". United States. doi:10.17188/1277978. https://www.osti.gov/servlets/purl/1277978. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1277978,
title = {Materials Data on In2PbS4 by Materials Project},
author = {The Materials Project},
abstractNote = {PbIn2S4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of In–S bond distances ranging from 2.58–2.74 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of In–S bond distances ranging from 2.62–2.75 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.99–3.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent In3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent In3+ and two equivalent Pb2+ atoms.},
doi = {10.17188/1277978},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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