Materials Data on Pr6Ni20P13 by Materials Project

Abstract

Pr6Ni20P13 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six P3- atoms to form distorted PrP6 pentagonal pyramids that share corners with four equivalent PrP6 pentagonal pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent PrP6 pentagonal pyramids, edges with eight NiP4 tetrahedra, and faces with two equivalent PrP6 pentagonal pyramids. There are a spread of Pr–P bond distances ranging from 2.96–3.02 Å. In the second Pr3+ site, Pr3+ is bonded to six P3- atoms to form distorted PrP6 pentagonal pyramids that share corners with four equivalent PrP6 pentagonal pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent PrP6 pentagonal pyramids, edges with seven NiP4 tetrahedra, and faces with two equivalent PrP6 pentagonal pyramids. There are two shorter (2.92 Å) and four longer (3.01 Å) Pr–P bond lengths. There are eight inequivalent Ni+1.05+ sites. In the first Ni+1.05+ site, Ni+1.05+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four PrP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one PrP6 pentagonal pyramid, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.14–2.40 Å. In the second Ni+1.05+ site, Ni+1.05+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.33 Å. In the third Ni+1.05+ site, Ni+1.05+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ni–P bond distances ranging from 2.26–2.64 Å. In the fourth Ni+1.05+ site, Ni+1.05+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.33 Å. In the fifth Ni+1.05+ site, Ni+1.05+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six PrP6 pentagonal pyramids, corners with five NiP4 tetrahedra, edges with four PrP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.34 Å. In the sixth Ni+1.05+ site, Ni+1.05+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four PrP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three PrP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.38 Å) Ni–P bond lengths. In the seventh Ni+1.05+ site, Ni+1.05+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six PrP6 pentagonal pyramids, corners with six NiP4 tetrahedra, edges with four PrP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.37 Å. In the eighth Ni+1.05+ site, Ni+1.05+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four PrP6 pentagonal pyramids, corners with eleven NiP4 tetrahedra, edges with three PrP6 pentagonal pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.35 Å. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Pr3+ and five Ni+1.05+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Pr3+ and seven Ni+1.05+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.05+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Pr3+ and five Ni+1.05+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Pr3+ and seven Ni+1.05+ atoms.