Materials Data on AsPdS by Materials Project

Dataset · Thu Jul 16 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1187393· OSTI ID:1187393

PdAsS crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pd4+ is bonded to three equivalent As2- and three equivalent S2- atoms to form PdAs3S3 octahedra that share corners with twelve equivalent PdAs3S3 octahedra, corners with three equivalent AsPd3S tetrahedra, and corners with three equivalent SAsPd3 tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. All Pd–As bond lengths are 2.53 Å. All Pd–S bond lengths are 2.54 Å. As2- is bonded to three equivalent Pd4+ and one S2- atom to form distorted AsPd3S tetrahedra that share corners with three equivalent PdAs3S3 octahedra, corners with six equivalent AsPd3S tetrahedra, and corners with nine equivalent SAsPd3 tetrahedra. The corner-sharing octahedral tilt angles are 76°. The As–S bond length is 2.29 Å. S2- is bonded to three equivalent Pd4+ and one As2- atom to form SAsPd3 tetrahedra that share corners with three equivalent PdAs3S3 octahedra, corners with six equivalent SAsPd3 tetrahedra, and corners with nine equivalent AsPd3S tetrahedra. The corner-sharing octahedral tilt angles are 77°.

• 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: 1187393
• Report Number(s): mp-10848
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Pd-S
AsPdS
crystal structure