Materials Data on NiS2 by Materials Project

Dataset · Fri Jul 24 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1308137· OSTI ID:1308137

The Materials Project

NiS2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to twelve equivalent S2- atoms to form a mixture of edge and face-sharing NiS12 cuboctahedra. All Ni–S bond lengths are 2.83 Å. In the second Ni4+ site, Ni4+ is bonded to twelve equivalent S2- atoms to form a mixture of edge and face-sharing NiS12 cuboctahedra. All Ni–S bond lengths are 2.82 Å. S2- is bonded in a 11-coordinate geometry to six Ni4+ and five equivalent S2- atoms. There are a spread of S–S bond distances ranging from 2.52–2.58 Å.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1308137
• Report Number(s): mp-849075
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
NiS2
Ni-S