Materials Data on Nd9(Ni13P6)2 by Materials Project

Abstract

Nd9(Ni13P6)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 4-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Nd–Ni bond distances ranging from 2.91–3.18 Å. All Nd–P bond lengths are 3.11 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to ten Ni and four equivalent P atoms. There are a spread of Nd–Ni bond distances ranging from 3.01–3.13 Å. All Nd–P bond lengths are 2.99 Å. In the third Nd site, Nd is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Nd–Ni bond distances ranging from 2.98–3.11 Å. There are two shorter (2.95 Å) and four longer (2.99 Å) Nd–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 Nd 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 Nd and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.43 Å. In the third Ni site, Ni is bonded to four Nd and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiNd4P4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.34 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Nd, four equivalent Ni, and one P atom. All Ni–Ni bond lengths are 2.48 Å. The Ni–P bond length is 2.14 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Nd and eight Ni atoms. There are two shorter (2.39 Å) and two longer (2.51 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to six Nd, 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 Nd and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiNd4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.35 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three Nd, one Ni, and three P atoms. There are one shorter (2.24 Å) and two longer (2.36 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 Nd and seven Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Nd and five Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Nd and five Ni atoms.