Materials Data on Nd2Ni12P5 by Materials Project

Abstract

Nd2Ni12P5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to ten Ni and four P atoms. There are a spread of Nd–Ni bond distances ranging from 2.98–3.19 Å. There are two shorter (2.97 Å) and two longer (3.00 Å) Nd–P bond lengths. In the second Nd site, Nd is bonded in a 7-coordinate geometry to seven P atoms. There are a spread of Nd–P bond distances ranging from 3.06–3.12 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Nd and two P atoms. There are one shorter (2.20 Å) and one longer (2.28 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 3-coordinate geometry to one Nd and three P atoms. There are one shorter (2.13 Å) and two longer (2.32 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a distorted water-like geometry to two equivalent P atoms. Both Ni–P bond lengths are 2.32 Å. In the fourth Ni site, Ni is bonded in a distorted water-like geometry to two equivalent P atoms. Both Ni–P bond lengths are 2.27 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.42 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ni–P bond distances ranging from 2.19–2.43 Å. In the seventh Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nd and three equivalent P atoms. There are one shorter (2.19 Å) and two longer (2.33 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Nd and three P atoms. There are one shorter (2.17 Å) and two longer (2.30 Å) Ni–P bond lengths. In the ninth Ni site, Ni is bonded in a distorted trigonal planar geometry to three P atoms. There are one shorter (2.25 Å) and two longer (2.30 Å) Ni–P bond lengths. In the tenth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Nd and two P atoms. There are one shorter (2.21 Å) and one longer (2.28 Å) Ni–P bond lengths. In the eleventh Ni site, Ni is bonded in a distorted trigonal planar geometry to three P atoms. There are one shorter (2.26 Å) and two longer (2.30 Å) Ni–P bond lengths. In the twelfth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nd and three P atoms. There are one shorter (2.19 Å) and two longer (2.32 Å) Ni–P bond lengths. There are five 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 two equivalent Nd and seven Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to three Nd and six Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Ni atoms.