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Title: Materials Data on DyAgSe2 by Materials Project

Abstract

DyAgSe2 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share corners with four equivalent DySe6 octahedra, corners with three equivalent AgSe5 trigonal bipyramids, edges with four equivalent DySe6 octahedra, and edges with six equivalent AgSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Dy–Se bond distances ranging from 2.85–2.90 Å. Ag1+ is bonded to five Se2- atoms to form AgSe5 trigonal bipyramids that share corners with three equivalent DySe6 octahedra, corners with eight equivalent AgSe5 trigonal bipyramids, and edges with six equivalent DySe6 octahedra. The corner-sharing octahedra tilt angles range from 0–75°. There are three shorter (2.85 Å) and two longer (2.93 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Dy3+ and two equivalent Ag1+ atoms to form distorted SeDy3Ag2 trigonal bipyramids that share corners with three equivalent SeDy3Ag3 octahedra, corners with eight equivalent SeDy3Ag2 trigonal bipyramids, and edges with six equivalent SeDy3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–75°. In the second Se2- site, Se2- is bonded to three equivalent Dy3+ andmore » three equivalent Ag1+ atoms to form SeDy3Ag3 octahedra that share corners with four equivalent SeDy3Ag3 octahedra, corners with three equivalent SeDy3Ag2 trigonal bipyramids, edges with four equivalent SeDy3Ag3 octahedra, and edges with six equivalent SeDy3Ag2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–11°.« less

Authors:
Publication Date:
Other Number(s):
mp-1095026
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; DyAgSe2; Ag-Dy-Se
OSTI Identifier:
1753756
DOI:
https://doi.org/10.17188/1753756

Citation Formats

The Materials Project. Materials Data on DyAgSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753756.
The Materials Project. Materials Data on DyAgSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1753756
The Materials Project. 2020. "Materials Data on DyAgSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1753756. https://www.osti.gov/servlets/purl/1753756. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1753756,
title = {Materials Data on DyAgSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {DyAgSe2 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share corners with four equivalent DySe6 octahedra, corners with three equivalent AgSe5 trigonal bipyramids, edges with four equivalent DySe6 octahedra, and edges with six equivalent AgSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Dy–Se bond distances ranging from 2.85–2.90 Å. Ag1+ is bonded to five Se2- atoms to form AgSe5 trigonal bipyramids that share corners with three equivalent DySe6 octahedra, corners with eight equivalent AgSe5 trigonal bipyramids, and edges with six equivalent DySe6 octahedra. The corner-sharing octahedra tilt angles range from 0–75°. There are three shorter (2.85 Å) and two longer (2.93 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Dy3+ and two equivalent Ag1+ atoms to form distorted SeDy3Ag2 trigonal bipyramids that share corners with three equivalent SeDy3Ag3 octahedra, corners with eight equivalent SeDy3Ag2 trigonal bipyramids, and edges with six equivalent SeDy3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–75°. In the second Se2- site, Se2- is bonded to three equivalent Dy3+ and three equivalent Ag1+ atoms to form SeDy3Ag3 octahedra that share corners with four equivalent SeDy3Ag3 octahedra, corners with three equivalent SeDy3Ag2 trigonal bipyramids, edges with four equivalent SeDy3Ag3 octahedra, and edges with six equivalent SeDy3Ag2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–11°.},
doi = {10.17188/1753756},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}