U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on HoAgSe2 by Materials Project
Abstract
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 octahedralmore »
- Publication Date:
- Other Number(s):
- mp-1223795
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ag-Ho-Se; HoAgSe2; crystal structure
- OSTI Identifier:
- 1663476
- DOI:
- https://doi.org/10.17188/1663476
Citation Formats
Materials Data on HoAgSe2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1663476.
Materials Data on HoAgSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1663476
2020.
"Materials Data on HoAgSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1663476. https://www.osti.gov/servlets/purl/1663476. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1663476,
title = {Materials Data on HoAgSe2 by Materials Project},
abstractNote = {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°.},
doi = {10.17188/1663476},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}