Materials Data on Nd8Ni18P11 by Materials Project

Abstract

Nd8Ni18P11 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Nd sites. In the first 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 3.00–3.12 Å. There are two shorter (2.98 Å) and four longer (3.02 Å) Nd–P bond lengths. In the second Nd site, Nd is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Nd–Ni bond distances ranging from 3.03–3.11 Å. There are four shorter (3.00 Å) and two longer (3.04 Å) Nd–P bond lengths. In the third Nd site, Nd is bonded in a 2-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Nd–Ni bond distances ranging from 2.94–3.17 Å. All Nd–P bond lengths are 3.08 Å. In the fourth Nd site, Nd is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Nd–Ni bond distances ranging from 3.01–3.11 Å. There are a spread of Nd–P bond distances ranging from 2.98–3.04 Å. In the fifth Nd site, Nd is bonded to six equivalent Ni and six equivalent P atoms to form face-sharing NdNi6P6 cuboctahedra. All Nd–Ni bond lengths are 3.04 Å. All Nd–P bond lengths are 3.02 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six Nd and three P atoms. There are two shorter (2.29 Å) and one longer (2.30 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 3-coordinate geometry to six Nd and three P atoms. There are one shorter (2.29 Å) and two longer (2.30 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a 3-coordinate geometry to three Nd, one Ni, and three P atoms. The Ni–Ni bond length is 2.54 Å. There are one shorter (2.22 Å) and two longer (2.37 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 2.47 Å. The Ni–P bond length is 2.17 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Nd and eight Ni atoms. Both Ni–Ni bond lengths are 2.39 Å. In the sixth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Nd and three P atoms. There are two shorter (2.25 Å) and one longer (2.31 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded to four Nd and four P atoms to form a mixture of distorted face, edge, and corner-sharing NiNd4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.33–2.36 Å. In the eighth Ni site, Ni is bonded to four Nd and four P atoms to form a mixture of distorted face, edge, and corner-sharing NiNd4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.34–2.36 Å. In the ninth Ni site, Ni is bonded to four Nd and four P atoms to form a mixture of distorted face and edge-sharing NiNd4P4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.35 Å) Ni–P bond lengths. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Nd and five Ni atoms. In the second P site, P is bonded in a 3-coordinate geometry to six Nd and three Ni atoms. In the third P site, P is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four equivalent Nd and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four Nd and five Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Ni atoms.