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Title: Materials Data on Sc2PbSe4 by Materials Project

Abstract

Sc2PbSe4 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 Se2- atoms to form a mixture of edge and corner-sharing ScSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sc–Se bond distances ranging from 2.69–2.78 Å. In the second Sc3+ site, Sc3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ScSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sc–Se bond distances ranging from 2.70–2.81 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.14–3.43 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sc3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Sc3+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sc3+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bondedmore » in a 3-coordinate geometry to three equivalent Sc3+ and two equivalent Pb2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-542826
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; Sc2PbSe4; Pb-Sc-Se
OSTI Identifier:
1266745
DOI:
10.17188/1266745

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sc2PbSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266745.
Persson, Kristin, & Project, Materials. Materials Data on Sc2PbSe4 by Materials Project. United States. doi:10.17188/1266745.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sc2PbSe4 by Materials Project". United States. doi:10.17188/1266745. https://www.osti.gov/servlets/purl/1266745. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1266745,
title = {Materials Data on Sc2PbSe4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sc2PbSe4 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 Se2- atoms to form a mixture of edge and corner-sharing ScSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sc–Se bond distances ranging from 2.69–2.78 Å. In the second Sc3+ site, Sc3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ScSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sc–Se bond distances ranging from 2.70–2.81 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.14–3.43 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sc3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Sc3+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sc3+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Sc3+ and two equivalent Pb2+ atoms.},
doi = {10.17188/1266745},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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