Materials Data on CuNi4O5 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1728875· OSTI ID:1728875

Ni4CuO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ni–O bond lengths are 2.12 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five NiO6 octahedra, and edges with twelve NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.10 Å) and five longer (2.12 Å) Ni–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent CuO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.14 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni2+ and four equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OCu4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Ni bond lengths are 2.12 Å. In the second O2- site, O2- is bonded to six Ni2+ atoms to form ONi6 octahedra that share corners with six OCu4Ni2 octahedra and edges with twelve ONi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to five Ni2+ and one Cu2+ atom to form OCuNi5 octahedra that share corners with six ONi6 octahedra and edges with twelve OCu4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to two equivalent Ni2+ and four equivalent Cu2+ atoms to form OCu4Ni2 octahedra that share corners with six ONi6 octahedra and edges with twelve OCuNi5 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Cu bond lengths are 2.12 Å.

• 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: 1728875
• Report Number(s): mp-1225756
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Ni-O
CuNi4O5
crystal structure