NdNiIn2 crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 13-coordinate geometry to one Ni(2), four equivalent Ni(3), two equivalent In(4), two equivalent In(6), and four equivalent In(3) atoms. In the second Nd site, Nd(2) is bonded in a 14-coordinate geometry to one Ni(2), two equivalent Ni(1), one In(2), one In(4), two equivalent In(1), two equivalent In(3), two equivalent In(6), and three equivalent In(5) atoms. In the third Nd site, Nd(3) is bonded in a 12-coordinate geometry to one Ni(1), two equivalent Ni(3), one In(6), two equivalent In(3), two equivalent In(5), and four equivalent In(2) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a 9-coordinate geometry to one Nd(1), two equivalent Nd(2), two equivalent In(1), and four equivalent In(3) atoms. In the second Ni site, Ni(3) is bonded in a 9-coordinate geometry to two equivalent Nd(1), two equivalent Nd(3), one In(2), one In(3), one In(4), and two equivalent In(6) atoms. In the third Ni site, Ni(1) is bonded in a 9-coordinate geometry to one Nd(3), two equivalent Nd(2), one In(6), two equivalent In(2), and three equivalent In(5) atoms. There are six inequivalent In sites. In the first In site, In(5) is bonded in a 5-coordinate geometry to two equivalent Nd(3), three equivalent Nd(2), three equivalent Ni(1), one In(2), and one In(3) atom. In the second In site, In(6) is bonded in a 12-coordinate geometry to one Nd(1), one Nd(3), two equivalent Nd(2), one Ni(1), two equivalent Ni(3), one In(1), two equivalent In(2), and two equivalent In(4) atoms. In the third In site, In(1) is bonded to four equivalent Nd(2), two equivalent Ni(2), two equivalent In(3), two equivalent In(4), and two equivalent In(6) atoms to form distorted face-sharing InNd4In6Ni2 cuboctahedra. In the fourth In site, In(2) is bonded in a 12-coordinate geometry to one Nd(2), four equivalent Nd(3), one Ni(3), two equivalent Ni(1), one In(2), one In(5), and two equivalent In(6) atoms. In the fifth In site, In(3) is bonded in a 12-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), two equivalent Nd(3), one Ni(3), two equivalent Ni(2), one In(1), one In(3), and one In(5) atom. In the sixth In site, In(4) is bonded in a 2-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), two equivalent Ni(3), two equivalent In(1), and four equivalent In(6) atoms.
NdNiIn2 crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 13-coordinate geometry to one Ni(2), four equivalent Ni(3), two equivalent In(4), two equivalent In(6), and four equivalent In(3) atoms. The Nd(1)-Ni(2) bond length is 2.83 Å. All Nd(1)-Ni(3) bond lengths are 3.10 Å. Both Nd(1)-In(4) bond lengths are 3.41 Å. Both Nd(1)-In(6) bond lengths are 3.34 Å. All Nd(1)-In(3) bond lengths are 3.38 Å. In the second Nd site, Nd(2) is bonded in a 14-coordinate geometry to one Ni(2), two equivalent Ni(1), one In(2), one In(4), two equivalent In(1), two equivalent In(3), two equivalent In(6), and three equivalent In(5) atoms. The Nd(2)-Ni(2) bond length is 3.12 Å. Both Nd(2)-Ni(1) bond lengths are 3.33 Å. The Nd(2)-In(2) bond length is 3.52 Å. The Nd(2)-In(4) bond length is 3.46 Å. Both Nd(2)-In(1) bond lengths are 3.47 Å. Both Nd(2)-In(3) bond lengths are 3.50 Å. Both Nd(2)-In(6) bond lengths are 3.28 Å. There are two shorter (3.30 Å) and one longer (3.57 Å) Nd(2)-In(5) bond length. In the third Nd site, Nd(3) is bonded in a 12-coordinate geometry to one Ni(1), two equivalent Ni(3), one In(6), two equivalent In(3), two equivalent In(5), and four equivalent In(2) atoms. The Nd(3)-Ni(1) bond length is 3.00 Å. Both Nd(3)-Ni(3) bond lengths are 3.13 Å. The Nd(3)-In(6) bond length is 3.30 Å. Both Nd(3)-In(3) bond lengths are 3.33 Å. Both Nd(3)-In(5) bond lengths are 3.52 Å. There are two shorter (3.36 Å) and two longer (3.48 Å) Nd(3)-In(2) bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a 9-coordinate geometry to one Nd(1), two equivalent Nd(2), two equivalent In(1), and four equivalent In(3) atoms. Both Ni(2)-In(1) bond lengths are 2.79 Å. All Ni(2)-In(3) bond lengths are 2.89 Å. In the second Ni site, Ni(3) is bonded in a 9-coordinate geometry to two equivalent Nd(1), two equivalent Nd(3), one In(2), one In(3), one In(4), and two equivalent In(6) atoms. The Ni(3)-In(2) bond length is 2.70 Å. The Ni(3)-In(3) bond length is 2.81 Å. The Ni(3)-In(4) bond length is 2.67 Å. Both Ni(3)-In(6) bond lengths are 2.73 Å. In the third Ni site, Ni(1) is bonded in a 9-coordinate geometry to one Nd(3), two equivalent Nd(2), one In(6), two equivalent In(2), and three equivalent In(5) atoms. The Ni(1)-In(6) bond length is 2.66 Å. Both Ni(1)-In(2) bond lengths are 2.77 Å. There is one shorter (2.67 Å) and two longer (2.76 Å) Ni(1)-In(5) bond lengths. There are six inequivalent In sites. In the first In site, In(5) is bonded in a 5-coordinate geometry to two equivalent Nd(3), three equivalent Nd(2), three equivalent Ni(1), one In(2), and one In(3) atom. The In(5)-In(2) bond length is 2.98 Å. The In(5)-In(3) bond length is 3.31 Å. In the second In site, In(6) is bonded in a 12-coordinate geometry to one Nd(1), one Nd(3), two equivalent Nd(2), one Ni(1), two equivalent Ni(3), one In(1), two equivalent In(2), and two equivalent In(4) atoms. The In(6)-In(1) bond length is 3.29 Å. Both In(6)-In(2) bond lengths are 3.18 Å. Both In(6)-In(4) bond lengths are 3.21 Å. In the third In site, In(1) is bonded to four equivalent Nd(2), two equivalent Ni(2), two equivalent In(3), two equivalent In(4), and two equivalent In(6) atoms to form distorted face-sharing InNd4In6Ni2 cuboctahedra. Both In(1)-In(3) bond lengths are 3.05 Å. Both In(1)-In(4) bond lengths are 3.08 Å. In the fourth In site, In(2) is bonded in a 12-coordinate geometry to one Nd(2), four equivalent Nd(3), one Ni(3), two equivalent Ni(1), one In(2), one In(5), and two equivalent In(6) atoms. The In(2)-In(2) bond length is 3.11 Å. In the fifth In site, In(3) is bonded in a 12-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), two equivalent Nd(3), one Ni(3), two equivalent Ni(2), one In(1), one In(3), and one In(5) atom. The In(3)-In(3) bond length is 3.28 Å. In the sixth In site, In(4) is bonded in a 2-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), two equivalent Ni(3), two equivalent In(1), and four equivalent In(6) atoms.