DOI: 10.17188/1697944
title: Materials Data on Nd25Ni49P33 by Materials Project

description: Nd25Ni49P33 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are seven inequivalent Nd sites. In the first 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 3.04–3.13 Å. There are a spread of Nd–P bond distances ranging from 3.01–3.06 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to ten Ni and six P atoms. There are a spread of Nd–Ni bond distances ranging from 3.01–3.15 Å. There are two shorter (3.02 Å) and four longer (3.05 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 2.96–3.17 Å. All Nd–P bond lengths are 3.12 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 3.05–3.13 Å. There are a spread of Nd–P bond distances ranging from 3.02–3.07 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 3.07 Å. All Nd–P bond lengths are 3.04 Å. In the sixth Nd site, Nd is bonded in a 12-coordinate geometry to eight Ni and six P atoms. There are a spread of Nd–Ni bond distances ranging from 3.05–3.13 Å. There are four shorter (3.04 Å) and two longer (3.07 Å) Nd–P bond lengths. In the seventh Nd site, Nd is bonded to six Ni and six P atoms to form a mixture of edge and face-sharing NdNi6P6 cuboctahedra. There are two shorter (3.05 Å) and four longer (3.06 Å) Nd–Ni bond lengths. All Nd–P bond lengths are 3.05 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded to four Nd and four P atoms to form a mixture of distorted corner, edge, and face-sharing NiNd4P4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Ni–P bond lengths. In the second 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 2.56 Å. There are one shorter (2.23 Å) and two longer (2.39 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded to four Nd and four P atoms to form a mixture of distorted edge and face-sharing NiNd4P4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.37 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Nd and three P atoms. There are two shorter (2.27 Å) and one longer (2.32 Å) Ni–P bond lengths. 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 four longer (2.49 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Nd and three P atoms. There are one shorter (2.29 Å) and two longer (2.32 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Nd, four equivalent Ni, and one P atom. The Ni–P bond length is 2.18 Å. In the eighth Ni site, Ni is bonded in a distorted trigonal planar geometry to six equivalent Nd and three equivalent P atoms. All Ni–P bond lengths are 2.31 Å. In the ninth Ni site, Ni is bonded to four Nd and four P atoms to form a mixture of distorted corner, edge, and face-sharing NiNd4P4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.36 Å) Ni–P bond lengths. In the tenth Ni site, Ni is bonded to four Nd and four P atoms to form a mixture of distorted edge and face-sharing NiNd4P4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.37 Å) Ni–P bond lengths. In the eleventh Ni site, Ni is bonded in a 3-coordinate geometry to six Nd and three P atoms. There are two shorter (2.31 Å) and one longer (2.32 Å) Ni–P bond lengths. In the twelfth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Nd and three P atoms. There are a spread of Ni–P bond distances ranging from 2.30–2.32 Å. There are eight 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 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 Nd and three 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 four Nd and five Ni atoms. In the seventh P site, P is bonded in a 3-coordinate geometry to six Nd and three Ni atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to four Nd and five Ni atoms.