Materials Data on AsIrS by Materials Project

Dataset · Sat May 09 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1711200· OSTI ID:1711200

IrAsS crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ir5+ is bonded to three equivalent As3- and three equivalent S2- atoms to form IrAs3S3 octahedra that share corners with twelve equivalent IrAs3S3 octahedra, corners with three equivalent AsIr3S tetrahedra, and corners with three equivalent SAsIr3 tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Ir–As bond lengths are 2.46 Å. All Ir–S bond lengths are 2.43 Å. As3- is bonded to three equivalent Ir5+ and one S2- atom to form distorted AsIr3S tetrahedra that share corners with three equivalent IrAs3S3 octahedra, corners with six equivalent AsIr3S tetrahedra, and corners with nine equivalent SAsIr3 tetrahedra. The corner-sharing octahedral tilt angles are 78°. The As–S bond length is 2.34 Å. S2- is bonded to three equivalent Ir5+ and one As3- atom to form SAsIr3 tetrahedra that share corners with three equivalent IrAs3S3 octahedra, corners with six equivalent SAsIr3 tetrahedra, and corners with nine equivalent AsIr3S tetrahedra. The corner-sharing octahedral tilt angles are 78°.

• 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: 1711200
• Report Number(s): mp-1228823
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Ir-S
AsIrS
crystal structure