Materials Data on CrNi3Sb4 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1662836· OSTI ID:1662836

CrNi3Sb4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cr6+ is bonded to six equivalent Sb3- atoms to form CrSb6 octahedra that share corners with twelve equivalent NiSb6 octahedra, edges with six equivalent CrSb6 octahedra, and faces with two equivalent NiSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Cr–Sb bond lengths are 2.75 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six equivalent Sb3- atoms to form a mixture of corner, edge, and face-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni–Sb bond lengths are 2.64 Å. In the second Ni2+ site, Ni2+ is bonded to six Sb3- atoms to form NiSb6 octahedra that share corners with six equivalent CrSb6 octahedra, corners with six equivalent NiSb6 octahedra, edges with six equivalent NiSb6 octahedra, a faceface with one CrSb6 octahedra, and a faceface with one NiSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.59 Å) and three longer (2.67 Å) Ni–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three equivalent Cr6+ and three equivalent Ni2+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Ni2+ 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: 1662836
• Report Number(s): mp-1226284
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Ni-Sb
CrNi3Sb4
crystal structure