Materials Data on Sm9(Ni13P6)2 by Materials Project

Abstract

Sm9(Ni13P6)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Sm–Ni bond distances ranging from 2.91–3.18 Å. All Sm–P bond lengths are 3.10 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to ten Ni and four equivalent P atoms. There are a spread of Sm–Ni bond distances ranging from 3.02–3.12 Å. All Sm–P bond lengths are 2.97 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.98–3.12 Å. There are two shorter (2.94 Å) and four longer (2.99 Å) Sm–P bond lengths. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six equivalent Sm and three equivalent P atoms. All Ni–P bond lengths are 2.30 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.41 Å. In the third Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted corner, edge, and face-sharing NiSm4P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Sm, four equivalent Ni, and one P atom. All Ni–Ni bond lengths are 2.48 Å. The Ni–P bond length is 2.16 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Sm and eight Ni atoms. There are two shorter (2.40 Å) and two longer (2.49 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to six Sm, one Ni, and two equivalent P atoms. Both Ni–P bond lengths are 2.26 Å. In the seventh Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted corner, edge, and face-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.35 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three Sm, one Ni, and three P atoms. There are one shorter (2.25 Å) and two longer (2.37 Å) Ni–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Sm and five Ni atoms.