Materials Data on LaPr3(CoP)8 by Materials Project

Pr3La(CoP)8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight P3- atoms. All Pr–P bond lengths are 3.08 Å. In the second Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Pr–P bond lengths are 3.09 Å. La3+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All La–P bond lengths are 3.10 Å. There are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. All Co–P bond lengths are 2.25 Å. In the second Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.26 Å) Co–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 4-coordinate geometry to four equivalent La3+ and four equivalent Co+1.50+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Pr3+ and four equivalent Co+1.50+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Pr3+ and four equivalent Co+1.50+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Pr3+ and four equivalent Co+1.50+ atoms.