Materials Data on SbIrS by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1309808· OSTI ID:1309808

IrSbS is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ir5+ is bonded to three equivalent Sb3- and three equivalent S2- atoms to form IrSb3S3 octahedra that share corners with twelve equivalent IrSb3S3 octahedra, corners with three equivalent SbIr3S tetrahedra, and corners with three equivalent SSbIr3 tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Ir–Sb bond lengths are 2.61 Å. All Ir–S bond lengths are 2.48 Å. Sb3- is bonded to three equivalent Ir5+ and one S2- atom to form distorted SbIr3S tetrahedra that share corners with three equivalent IrSb3S3 octahedra, corners with six equivalent SbIr3S tetrahedra, and corners with nine equivalent SSbIr3 tetrahedra. The corner-sharing octahedral tilt angles are 79°. The Sb–S bond length is 2.54 Å. S2- is bonded to three equivalent Ir5+ and one Sb3- atom to form SSbIr3 tetrahedra that share corners with three equivalent IrSb3S3 octahedra, corners with six equivalent SSbIr3 tetrahedra, and corners with nine equivalent SbIr3S tetrahedra. The corner-sharing octahedral tilt angles are 79°.

• 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: 1309808
• Report Number(s): mp-8630
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ir-S-Sb
SbIrS
crystal structure