Materials Data on NiAsSe by Materials Project

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

DOI:https://doi.org/10.17188/1187391· OSTI ID:1187391

NiAsSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ni3+ is bonded to three equivalent As1- and three equivalent Se2- atoms to form NiAs3Se3 octahedra that share corners with twelve equivalent NiAs3Se3 octahedra, corners with three equivalent SeNi3As tetrahedra, and corners with three equivalent AsNi3Se trigonal pyramids. The corner-sharing octahedra tilt angles range from 63–64°. All Ni–As bond lengths are 2.42 Å. All Ni–Se bond lengths are 2.46 Å. As1- is bonded to three equivalent Ni3+ and one Se2- atom to form AsNi3Se trigonal pyramids that share corners with three equivalent NiAs3Se3 octahedra, corners with nine equivalent SeNi3As tetrahedra, and corners with six equivalent AsNi3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 79°. The As–Se bond length is 2.49 Å. Se2- is bonded to three equivalent Ni3+ and one As1- atom to form SeNi3As tetrahedra that share corners with three equivalent NiAs3Se3 octahedra, corners with six equivalent SeNi3As tetrahedra, and corners with nine equivalent AsNi3Se 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: 1187391
• Report Number(s): mp-10846
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Ni-Se
NiAsSe
crystal structure