Materials Data on HoAgSe2 by Materials Project
AgHoSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with six equivalent HoSe6 octahedra, edges with four equivalent HoSe6 octahedra, and edges with eight equivalent AgSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.85 Å) and four longer (2.89 Å) Ho–Se bond lengths. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight equivalent HoSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.85 Å) and four longer (2.89 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Ho3+ and two equivalent Ag1+ atoms to form a mixture of corner and edge-sharing SeHo4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to two equivalent Ho3+ and four equivalent Ag1+ atoms to form SeHo2Ag4 octahedra that share corners with six equivalent SeHo2Ag4 octahedra and edges with twelve SeHo4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.
- 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:
- 1663476
- Report Number(s):
- mp-1223795
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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