DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Sm2AsSe by Materials Project

Abstract

Sm2AsSe is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are five inequivalent Sm+2.50+ sites. In the first Sm+2.50+ site, Sm+2.50+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SmAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.91 Å) and two longer (2.97 Å) Sm–As bond lengths. There are two shorter (2.97 Å) and one longer (3.04 Å) Sm–Se bond lengths. In the second Sm+2.50+ site, Sm+2.50+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SmAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.91 Å) and two longer (2.97 Å) Sm–As bond lengths. There are two shorter (2.97 Å) and one longer (3.04 Å) Sm–Se bond lengths. In the third Sm+2.50+ site, Sm+2.50+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SmAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.91 Å) and two longer (2.97 Å) Sm–As bond lengths. There are twomore » shorter (2.97 Å) and one longer (3.04 Å) Sm–Se bond lengths. In the fourth Sm+2.50+ site, Sm+2.50+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SmAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.91 Å) and two longer (2.97 Å) Sm–As bond lengths. There are two shorter (2.97 Å) and one longer (3.04 Å) Sm–Se bond lengths. In the fifth Sm+2.50+ site, Sm+2.50+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SmAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.91 Å) and two longer (2.97 Å) Sm–As bond lengths. There are two shorter (2.97 Å) and one longer (3.04 Å) Sm–Se bond lengths. As3- is bonded to six Sm+2.50+ atoms to form AsSm6 octahedra that share corners with two equivalent SeSm6 octahedra, corners with four equivalent AsSm6 octahedra, edges with four equivalent AsSm6 octahedra, and edges with eight equivalent SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Se2- is bonded to six Sm+2.50+ atoms to form SeSm6 octahedra that share corners with two equivalent AsSm6 octahedra, corners with four equivalent SeSm6 octahedra, edges with four equivalent SeSm6 octahedra, and edges with eight equivalent AsSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.« less

Authors:
Publication Date:
Other Number(s):
mp-38593
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; Sm2AsSe; As-Se-Sm
OSTI Identifier:
1207541
DOI:
https://doi.org/10.17188/1207541

Citation Formats

The Materials Project. Materials Data on Sm2AsSe by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207541.
The Materials Project. Materials Data on Sm2AsSe by Materials Project. United States. doi:https://doi.org/10.17188/1207541
The Materials Project. 2020. "Materials Data on Sm2AsSe by Materials Project". United States. doi:https://doi.org/10.17188/1207541. https://www.osti.gov/servlets/purl/1207541. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1207541,
title = {Materials Data on Sm2AsSe by Materials Project},
author = {The Materials Project},
abstractNote = {Sm2AsSe is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are five inequivalent Sm+2.50+ sites. In the first Sm+2.50+ site, Sm+2.50+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SmAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.91 Å) and two longer (2.97 Å) Sm–As bond lengths. There are two shorter (2.97 Å) and one longer (3.04 Å) Sm–Se bond lengths. In the second Sm+2.50+ site, Sm+2.50+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SmAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.91 Å) and two longer (2.97 Å) Sm–As bond lengths. There are two shorter (2.97 Å) and one longer (3.04 Å) Sm–Se bond lengths. In the third Sm+2.50+ site, Sm+2.50+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SmAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.91 Å) and two longer (2.97 Å) Sm–As bond lengths. There are two shorter (2.97 Å) and one longer (3.04 Å) Sm–Se bond lengths. In the fourth Sm+2.50+ site, Sm+2.50+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SmAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.91 Å) and two longer (2.97 Å) Sm–As bond lengths. There are two shorter (2.97 Å) and one longer (3.04 Å) Sm–Se bond lengths. In the fifth Sm+2.50+ site, Sm+2.50+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SmAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.91 Å) and two longer (2.97 Å) Sm–As bond lengths. There are two shorter (2.97 Å) and one longer (3.04 Å) Sm–Se bond lengths. As3- is bonded to six Sm+2.50+ atoms to form AsSm6 octahedra that share corners with two equivalent SeSm6 octahedra, corners with four equivalent AsSm6 octahedra, edges with four equivalent AsSm6 octahedra, and edges with eight equivalent SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Se2- is bonded to six Sm+2.50+ atoms to form SeSm6 octahedra that share corners with two equivalent AsSm6 octahedra, corners with four equivalent SeSm6 octahedra, edges with four equivalent SeSm6 octahedra, and edges with eight equivalent AsSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.},
doi = {10.17188/1207541},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}