Materials Data on ErAgS2 by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1655735· OSTI ID:1655735

ErAgS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with six equivalent ErS6 octahedra, edges with four equivalent ErS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.77 Å) Er–S bond lengths. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.77 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Er3+ and two equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SEr4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Er3+ and four equivalent Ag1+ atoms to form SEr2Ag4 octahedra that share corners with six equivalent SEr2Ag4 octahedra and edges with twelve SEr4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.

• 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: 1655735
• Report Number(s): mp-1225499
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Er-S
ErAgS2
crystal structure