Materials Data on TeAsIr by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1695412· OSTI ID:1695412

IrAsTe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ir5+ is bonded to three equivalent As3- and three equivalent Te2- atoms to form IrTe3As3 octahedra that share corners with twelve equivalent IrTe3As3 octahedra, corners with three equivalent TeAsIr3 tetrahedra, and corners with three equivalent AsTeIr3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 63–64°. All Ir–As bond lengths are 2.53 Å. All Ir–Te bond lengths are 2.66 Å. As3- is bonded to three equivalent Ir5+ and one Te2- atom to form AsTeIr3 trigonal pyramids that share corners with three equivalent IrTe3As3 octahedra, corners with nine equivalent TeAsIr3 tetrahedra, and corners with six equivalent AsTeIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 79°. The As–Te bond length is 2.65 Å. Te2- is bonded to three equivalent Ir5+ and one As3- atom to form TeAsIr3 tetrahedra that share corners with three equivalent IrTe3As3 octahedra, corners with six equivalent TeAsIr3 tetrahedra, and corners with nine equivalent AsTeIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.

• 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: 1695412
• Report Number(s): mp-1217272
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Ir-Te
TeAsIr
crystal structure