DOE OSTI2020
NdNi4B crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.77–2.93 Å. In the second Nd site, Nd is bonded in a 1-coordinate geometry to fifteen Ni and three B atoms. There are a spread of Nd–Ni bond distances ranging from 2.77–3.12 Å. There are two shorter (2.94 Å) and one longer (3.13 Å) Nd–B bond lengths. In the third Nd site, Nd is bonded in a 12-coordinate geometry to twelve Ni and five B atoms. There are a spread of Nd–Ni bond distances ranging from 2.90–2.95 Å. There are a spread of Nd–B bond distances ranging from 2.93–2.97 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to three Nd, two Ni, and two B atoms. There are one shorter (2.50 Å) and one longer (2.61 Å) Ni–Ni bond lengths. There are one shorter (2.03 Å) and one longer (2.09 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Nd, two Ni, and two B atoms. There are one shorter (2.49 Å) and one longer (2.54 Å) Ni–Ni bond lengths. There are one shorter (2.06 Å) and one longer (2.07 Å) Ni–B bond lengths. In the third Ni site, Ni is bonded in a 1-coordinate geometry to three Nd and eight Ni atoms. There are two shorter (2.44 Å) and two longer (2.86 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Nd, two equivalent Ni, and two equivalent B atoms. Both Ni–Ni bond lengths are 2.54 Å. Both Ni–B bond lengths are 2.05 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three Nd and nine Ni atoms. The Ni–Ni bond length is 2.84 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and nine Ni atoms. Both Ni–Ni bond lengths are 2.95 Å. In the seventh Ni site, Ni is bonded in a distorted linear geometry to four equivalent Nd, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.15 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Nd and six Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Nd and six Ni atoms. In the third B site, B is bonded in a 6-coordinate geometry to three Nd and six Ni atoms.