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Title: Materials Data on ErAgS2 by Materials Project

Abstract

ErAgS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with six equivalent ErS6 octahedra, edges with four equivalent ErS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.77 Å) Er–S bond lengths. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.77 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Er3+ and two equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SEr4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Er3+ and four equivalent Ag1+ atoms to form SEr2Ag4 octahedra that share corners with six equivalent SEr2Ag4 octahedra and edges with twelve SEr4Ag2 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1225499
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; ErAgS2; Ag-Er-S
OSTI Identifier:
1655735
DOI:
https://doi.org/10.17188/1655735

Citation Formats

The Materials Project. Materials Data on ErAgS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655735.
The Materials Project. Materials Data on ErAgS2 by Materials Project. United States. doi:https://doi.org/10.17188/1655735
The Materials Project. 2020. "Materials Data on ErAgS2 by Materials Project". United States. doi:https://doi.org/10.17188/1655735. https://www.osti.gov/servlets/purl/1655735. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1655735,
title = {Materials Data on ErAgS2 by Materials Project},
author = {The Materials Project},
abstractNote = {ErAgS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with six equivalent ErS6 octahedra, edges with four equivalent ErS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.77 Å) Er–S bond lengths. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.77 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Er3+ and two equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SEr4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Er3+ and four equivalent Ag1+ atoms to form SEr2Ag4 octahedra that share corners with six equivalent SEr2Ag4 octahedra and edges with twelve SEr4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1655735},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}