Materials Data on V2NiSb2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1732590· OSTI ID:1732590

V2NiSb2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. V2+ is bonded to six Sb3- atoms to form distorted VSb6 octahedra that share corners with twelve equivalent VSb6 octahedra, corners with six equivalent NiSb5 trigonal bipyramids, edges with six equivalent VSb6 octahedra, faces with two equivalent VSb6 octahedra, and faces with three equivalent NiSb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–53°. There are three shorter (2.80 Å) and three longer (2.86 Å) V–Sb bond lengths. Ni2+ is bonded to five Sb3- atoms to form NiSb5 trigonal bipyramids that share corners with twelve equivalent VSb6 octahedra, corners with eight equivalent NiSb5 trigonal bipyramids, and faces with six equivalent VSb6 octahedra. The corner-sharing octahedra tilt angles range from 30–62°. There are three shorter (2.48 Å) and two longer (2.73 Å) Ni–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six equivalent V2+ and two equivalent Ni2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six equivalent V2+ and three equivalent 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: 1732590
• Report Number(s): mp-1216549
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-Sb-V
V2NiSb2
crystal structure