Materials Data on Sm6Ni20P13 by Materials Project

Abstract

Sm6Ni20P13 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sm–P bond distances ranging from 2.93–2.98 Å. In the second Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sm–P bond distances ranging from 2.88–2.97 Å. There are eight inequivalent Ni+1.35+ sites. In the first Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.15–2.38 Å. In the second Ni+1.35+ site, Ni+1.35+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.28 Å. In the third Ni+1.35+ site, Ni+1.35+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.64 Å. In the fourth Ni+1.35+ site, Ni+1.35+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.27 Å. In the fifth Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.32 Å. In the sixth Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.35 Å. In the seventh Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.35 Å. In the eighth Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.36 Å. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Sm2+ and five Ni+1.35+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm2+ and seven Ni+1.35+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.35+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Sm2+ and five Ni+1.35+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm2+ and seven Ni+1.35+ atoms.