Materials Data on Pr4Mn2As5 by Materials Project

Abstract

Pr4Mn2As5 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six As atoms to form a mixture of edge and corner-sharing PrAs6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (3.01 Å) and three longer (3.02 Å) Pr–As bond lengths. In the second Pr site, Pr is bonded to six As atoms to form PrAs6 octahedra that share corners with three equivalent PrAs6 octahedra, corners with six equivalent MnAs4 tetrahedra, edges with nine PrAs6 octahedra, and edges with three equivalent MnAs4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.99 Å) and three longer (3.09 Å) Pr–As bond lengths. Mn is bonded to four equivalent As atoms to form MnAs4 tetrahedra that share corners with six equivalent PrAs6 octahedra, corners with six equivalent MnAs4 tetrahedra, edges with three equivalent PrAs6 octahedra, and edges with three equivalent MnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are one shorter (2.42 Å) and three longer (2.54 Å) Mn–As bond lengths. There are three inequivalent As sites. In the first As site, As is bonded in a 7-coordinate geometry to three equivalent Pr and four equivalent Mn atoms. In the second As site, As is bonded to six Pr atoms to form a mixture of edge and corner-sharing AsPr6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third As site, As is bonded to six equivalent Pr atoms to form a mixture of edge and corner-sharing AsPr6 octahedra. The corner-sharing octahedral tilt angles are 0°.