Materials Data on NiSeS by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1746657· OSTI ID:1746657

NiSSe is Pyrite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ni4+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form NiSe3S3 octahedra that share corners with twelve equivalent NiSe3S3 octahedra, corners with three equivalent SeNi3S tetrahedra, and corners with three equivalent SNi3Se tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Ni–Se bond lengths are 2.47 Å. All Ni–S bond lengths are 2.37 Å. Se2- is bonded to three equivalent Ni4+ and one S2- atom to form distorted SeNi3S tetrahedra that share corners with three equivalent NiSe3S3 octahedra, corners with six equivalent SeNi3S tetrahedra, and corners with nine equivalent SNi3Se tetrahedra. The corner-sharing octahedral tilt angles are 78°. The Se–S bond length is 2.32 Å. S2- is bonded to three equivalent Ni4+ and one Se2- atom to form distorted SNi3Se tetrahedra that share corners with three equivalent NiSe3S3 octahedra, corners with six equivalent SNi3Se tetrahedra, and corners with nine equivalent SeNi3S 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: 1746657
• Report Number(s): mp-1219948
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-S-Se
NiSeS
crystal structure