Materials Data on Pr2Ni3P4 by Materials Project

Abstract

Pr2Ni3P4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to nine P3- atoms. There are a spread of Pr–P bond distances ranging from 3.01–3.36 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.29 Å. In the second Ni2+ site, Ni2+ is bonded to four equivalent P3- atoms to form corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.28 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 2-coordinate geometry to five equivalent Pr3+, two equivalent Ni2+, and one P3- atom. The P–P bond length is 2.39 Å. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four equivalent Ni2+, and one P3- atom.