Materials Data on Zn(NiS2)4 by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1339710· OSTI ID:1339710

Zn(NiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six NiS6 octahedra. All Ni–S bond lengths are 2.27 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Ni–S bond lengths are 2.33 Å. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent NiS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Zn–S bond lengths are 2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ni+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ni+3.50+ atoms.

• 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: 1339710
• Report Number(s): mvc-11286
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-S-Zn
Zn(NiS2)4
crystal structure