Materials Data on HoAgSe2 by Materials Project

Dataset · Fri Jul 17 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1189287· OSTI ID:1189287

AgHoSe2 crystallizes in the orthorhombic P2_12_12_1 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 six equivalent AgSe4 trigonal pyramids, edges with four equivalent HoSe6 octahedra, and edges with three equivalent AgSe4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Ho–Se bond distances ranging from 2.85–2.90 Å. Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 trigonal pyramids that share corners with six equivalent HoSe6 octahedra, corners with four equivalent AgSe4 trigonal pyramids, and edges with three equivalent HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 28–69°. There are a spread of Ag–Se bond distances ranging from 2.72–2.76 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 a mixture of distorted corner and edge-sharing SeHo3Ag2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to three equivalent Ho3+ and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SeHo3Ag2 trigonal bipyramids.

• 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: 1189287
• Report Number(s): mp-12955
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Ho-Se
HoAgSe2
crystal structure