Materials Data on Th(CoAs)2 by Materials Project

Abstract

Th(CoAs)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.14 Å) and four longer (3.16 Å) Th–As bond lengths. There are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. All Co–As bond lengths are 2.43 Å. In the second Co1+ site, Co1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are four shorter (2.35 Å) and one longer (2.37 Å) Co–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent Th4+ and four equivalent Co1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Th4+ and five Co1+ atoms.