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Title: Materials Data on Sc2PbS4 by Materials Project

Abstract

Sc2PbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sc–S bond distances ranging from 2.55–2.64 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sc–S bond distances ranging from 2.57–2.66 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.05–3.25 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Sc3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Sc3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Sc3+ and two equivalent Pb2+ atoms. In the fourth S2- site, S2- ismore » bonded in a 3-coordinate geometry to three Sc3+ and two equivalent Pb2+ atoms.« less

Publication Date:
Other Number(s):
mp-22630
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; Sc2PbS4; Pb-S-Sc
OSTI Identifier:
1183756
DOI:
https://doi.org/10.17188/1183756

Citation Formats

The Materials Project. Materials Data on Sc2PbS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1183756.
The Materials Project. Materials Data on Sc2PbS4 by Materials Project. United States. doi:https://doi.org/10.17188/1183756
The Materials Project. 2020. "Materials Data on Sc2PbS4 by Materials Project". United States. doi:https://doi.org/10.17188/1183756. https://www.osti.gov/servlets/purl/1183756. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1183756,
title = {Materials Data on Sc2PbS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc2PbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sc–S bond distances ranging from 2.55–2.64 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sc–S bond distances ranging from 2.57–2.66 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.05–3.25 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Sc3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Sc3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Sc3+ and two equivalent Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Sc3+ and two equivalent Pb2+ atoms.},
doi = {10.17188/1183756},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}