Materials Data on Mn3CoAs2 by Materials Project

Abstract

Mn3CoAs2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to four equivalent Co and four equivalent As atoms. All Mn–Co bond lengths are 2.61 Å. All Mn–As bond lengths are 2.47 Å. In the second Mn site, Mn is bonded in a 5-coordinate geometry to two equivalent Co and five equivalent As atoms. Both Mn–Co bond lengths are 2.71 Å. There are one shorter (2.51 Å) and four longer (2.63 Å) Mn–As bond lengths. Co is bonded to eight Mn and four equivalent As atoms to form a mixture of face and corner-sharing CoMn8As4 cuboctahedra. All Co–As bond lengths are 2.47 Å. As is bonded in a 9-coordinate geometry to seven Mn and two equivalent Co atoms.