Materials Data on MnCrPt6 by Materials Project

Abstract

CrMnPt6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cr3+ is bonded to twelve Pt+0.83- atoms to form CrPt12 cuboctahedra that share corners with four equivalent CrPt12 cuboctahedra, corners with eight equivalent MnPt12 cuboctahedra, edges with twenty-four PtMn4Pt8 cuboctahedra, faces with two equivalent MnPt12 cuboctahedra, faces with four equivalent CrPt12 cuboctahedra, and faces with twelve PtCr4Pt8 cuboctahedra. There are eight shorter (2.77 Å) and four longer (2.78 Å) Cr–Pt bond lengths. Mn2+ is bonded to twelve Pt+0.83- atoms to form MnPt12 cuboctahedra that share corners with four equivalent MnPt12 cuboctahedra, corners with eight equivalent CrPt12 cuboctahedra, edges with twenty-four PtCr4Pt8 cuboctahedra, faces with two equivalent CrPt12 cuboctahedra, faces with four equivalent MnPt12 cuboctahedra, and faces with twelve PtMn4Pt8 cuboctahedra. There are four shorter (2.78 Å) and eight longer (2.79 Å) Mn–Pt bond lengths. There are three inequivalent Pt+0.83- sites. In the first Pt+0.83- site, Pt+0.83- is bonded to four equivalent Cr3+ and eight equivalent Pt+0.83- atoms to form distorted PtCr4Pt8 cuboctahedra that share corners with twelve PtCr4Pt8 cuboctahedra, edges with eight equivalent MnPt12 cuboctahedra, edges with sixteen equivalent PtMn2Cr2Pt8 cuboctahedra, faces with four equivalent CrPt12 cuboctahedra, and faces with fourteen PtCr4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.77 Å. In the second Pt+0.83- site, Pt+0.83- is bonded to four equivalent Mn2+ and eight equivalent Pt+0.83- atoms to form distorted PtMn4Pt8 cuboctahedra that share corners with twelve PtCr4Pt8 cuboctahedra, edges with eight equivalent CrPt12 cuboctahedra, edges with sixteen equivalent PtMn2Cr2Pt8 cuboctahedra, faces with four equivalent MnPt12 cuboctahedra, and faces with fourteen PtCr4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. In the third Pt+0.83- site, Pt+0.83- is bonded to two equivalent Cr3+, two equivalent Mn2+, and eight Pt+0.83- atoms to form distorted PtMn2Cr2Pt8 cuboctahedra that share corners with twelve equivalent PtMn2Cr2Pt8 cuboctahedra, edges with four equivalent CrPt12 cuboctahedra, edges with four equivalent MnPt12 cuboctahedra, edges with sixteen PtCr4Pt8 cuboctahedra, faces with two equivalent CrPt12 cuboctahedra, faces with two equivalent MnPt12 cuboctahedra, and faces with fourteen PtCr4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.78 Å.