Materials Data on SrCaS2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1745185· OSTI ID:1745185

SrCaS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to six S2- atoms to form SrS6 octahedra that share corners with six equivalent SrS6 octahedra, edges with four equivalent SrS6 octahedra, and edges with eight equivalent CaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–S bond lengths are 2.95 Å. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent CaS6 octahedra, edges with four equivalent CaS6 octahedra, and edges with eight equivalent SrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–S bond lengths are 2.95 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Sr2+ and four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing SSr2Ca4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Sr2+ and two equivalent Ca2+ atoms to form SSr4Ca2 octahedra that share corners with six equivalent SSr4Ca2 octahedra and edges with twelve SSr2Ca4 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: 1745185
• Report Number(s): mp-1218330
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-S-Sr
SrCaS2
crystal structure