Materials Data on Mn2CrNiSb2 by Materials Project
CrMn2NiSb2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr is bonded to six Mn and four Sb atoms to form distorted CrMn6Sb4 tetrahedra that share corners with four equivalent MnCr3Ni3Sb4 tetrahedra, edges with six MnCr3Ni3Sb4 tetrahedra, and faces with six equivalent CrMn6Sb4 tetrahedra. There are three shorter (3.00 Å) and three longer (3.02 Å) Cr–Mn bond lengths. All Cr–Sb bond lengths are 2.64 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Cr, three equivalent Ni, and four Sb atoms to form distorted MnCr3Ni3Sb4 tetrahedra that share corners with six equivalent MnCr3Ni3Sb4 tetrahedra, edges with three equivalent CrMn6Sb4 tetrahedra, and faces with twelve MnCr3Ni3Sb4 tetrahedra. All Mn–Ni bond lengths are 3.02 Å. There are three shorter (2.63 Å) and one longer (2.66 Å) Mn–Sb bond lengths. In the second Mn site, Mn is bonded to three equivalent Cr, three equivalent Ni, and four Sb atoms to form distorted MnCr3Ni3Sb4 tetrahedra that share corners with four equivalent CrMn6Sb4 tetrahedra, corners with six equivalent MnCr3Ni3Sb4 tetrahedra, edges with three equivalent CrMn6Sb4 tetrahedra, and faces with twelve MnCr3Ni3Sb4 tetrahedra. All Mn–Ni bond lengths are 3.05 Å. There are three shorter (2.59 Å) and one longer (2.61 Å) Mn–Sb bond lengths. Ni is bonded in a 10-coordinate geometry to six Mn and four Sb atoms. There are three shorter (2.59 Å) and one longer (2.60 Å) Ni–Sb bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to three equivalent Cr, four Mn, and one Ni atom. In the second Sb site, Sb is bonded in a body-centered cubic geometry to one Cr, four Mn, and three equivalent Ni 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:
- 1746783
- Report Number(s):
- mp-1221891
- Country of Publication:
- United States
- Language:
- English
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