Materials Data on HoAgSe2 by Materials Project
AgHoSe2 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with four equivalent HoSe6 octahedra, corners with three equivalent AgSe5 trigonal bipyramids, edges with four equivalent HoSe6 octahedra, and edges with six equivalent AgSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Ho–Se bond distances ranging from 2.84–2.90 Å. Ag1+ is bonded to five Se2- atoms to form AgSe5 trigonal bipyramids that share corners with three equivalent HoSe6 octahedra, corners with eight equivalent AgSe5 trigonal bipyramids, and edges with six equivalent HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–74°. There are a spread of Ag–Se bond distances ranging from 2.84–2.94 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ho3+ and two equivalent Ag1+ atoms to form SeHo3Ag2 trigonal bipyramids that share corners with three equivalent SeHo3Ag3 octahedra, corners with eight equivalent SeHo3Ag2 trigonal bipyramids, and edges with six equivalent SeHo3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–74°. In the second Se2- site, Se2- is bonded to three equivalent Ho3+ and three equivalent Ag1+ atoms to form SeHo3Ag3 octahedra that share corners with four equivalent SeHo3Ag3 octahedra, corners with three equivalent SeHo3Ag2 trigonal bipyramids, edges with four equivalent SeHo3Ag3 octahedra, and edges with six equivalent SeHo3Ag2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–11°.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1745524
- Report Number(s):
- mp-1079429
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on HoAgSe2 by Materials Project
Materials Data on HoAgSe2 by Materials Project
Materials Data on HoAgSe2 by Materials Project
Dataset
·
Fri Jul 17 00:00:00 EDT 2020
·
OSTI ID:1189287
Materials Data on HoAgSe2 by Materials Project
Dataset
·
Wed May 10 00:00:00 EDT 2017
·
OSTI ID:1282681
Materials Data on HoAgSe2 by Materials Project
Dataset
·
Sat Jul 18 00:00:00 EDT 2020
·
OSTI ID:1663476