Materials Data on Sm2AsSe by Materials Project
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°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1207541
- Report Number(s):
- mp-38593
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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