Materials Data on PrCo4Si by Materials Project

Abstract

PrCo4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to fourteen Co and four equivalent Si atoms. There are a spread of Pr–Co bond distances ranging from 2.85–3.14 Å. All Pr–Si bond lengths are 3.24 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr, five Co, and two equivalent Si atoms. There are four shorter (2.47 Å) and one longer (2.65 Å) Co–Co bond lengths. Both Co–Si bond lengths are 2.37 Å. In the second Co site, Co is bonded to four equivalent Pr, six Co, and two equivalent Si atoms to form CoPr4Co6Si2 cuboctahedra that share corners with four equivalent SiPr4Co8 cuboctahedra, corners with twelve equivalent CoPr4Co6Si2 cuboctahedra, edges with four equivalent SiPr4Co8 cuboctahedra, edges with six equivalent CoPr4Co6Si2 cuboctahedra, faces with four equivalent SiPr4Co8 cuboctahedra, and faces with six equivalent CoPr4Co6Si2 cuboctahedra. Both Co–Co bond lengths are 2.57 Å. Both Co–Si bond lengths are 2.45 Å. Si is bonded to four equivalent Pr and eight Co atoms to form distorted SiPr4Co8 cuboctahedra that share corners with eight equivalent CoPr4Co6Si2 cuboctahedra, corners with eight equivalent SiPr4Co8 cuboctahedra, edges with two equivalent SiPr4Co8 cuboctahedra, edges with eight equivalent CoPr4Co6Si2 cuboctahedra, faces with two equivalent SiPr4Co8 cuboctahedra, and faces with eight equivalent CoPr4Co6Si2 cuboctahedra.