NiSn crystallizes in the orthorhombic Pbam space group. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 11-coordinate geometry to one Ni(4), one Ni(5), two equivalent Ni(3), one Sn(4), two equivalent Sn(1), two equivalent Sn(2), and two equivalent Sn(3) atoms. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to one Ni(3), two equivalent Ni(2), two equivalent Sn(3), and four equivalent Sn(4) atoms. In the third Ni site, Ni(3) is bonded in a 10-coordinate geometry to one Ni(2), two equivalent Ni(1), one Sn(1), two equivalent Sn(2), two equivalent Sn(3), and two equivalent Sn(4) atoms. In the fourth Ni site, Ni(4) is bonded in a 8-coordinate geometry to two equivalent Ni(1), two equivalent Ni(5), two equivalent Sn(2), and four equivalent Sn(1) atoms. In the fifth Ni site, Ni(5) is bonded in a 10-coordinate geometry to two equivalent Ni(1), two equivalent Ni(4), two equivalent Sn(2), and four equivalent Sn(1) atoms. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 7-coordinate geometry to one Ni(3), two equivalent Ni(1), two equivalent Ni(4), and two equivalent Ni(5) atoms. In the second Sn site, Sn(2) is bonded in a 6-coordinate geometry to one Ni(4), one Ni(5), two equivalent Ni(1), and two equivalent Ni(3) atoms. In the third Sn site, Sn(3) is bonded in a 6-coordinate geometry to two equivalent Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms. In the fourth Sn site, Sn(4) is bonded in a 7-coordinate geometry to one Ni(1), two equivalent Ni(3), and four equivalent Ni(2) atoms.
NiSn crystallizes in the orthorhombic Pbam space group. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 11-coordinate geometry to one Ni(4), one Ni(5), two equivalent Ni(3), one Sn(4), two equivalent Sn(1), two equivalent Sn(2), and two equivalent Sn(3) atoms. The Ni(1)-Ni(4) bond length is 3.03 Å. The Ni(1)-Ni(5) bond length is 2.88 Å. Both Ni(1)-Ni(3) bond lengths are 2.68 Å. The Ni(1)-Sn(4) bond length is 2.86 Å. Both Ni(1)-Sn(1) bond lengths are 2.66 Å. There is one shorter (2.62 Å) and one longer (2.67 Å) Ni(1)-Sn(2) bond length. Both Ni(1)-Sn(3) bond lengths are 2.73 Å. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to one Ni(3), two equivalent Ni(2), two equivalent Sn(3), and four equivalent Sn(4) atoms. The Ni(2)-Ni(3) bond length is 2.82 Å. Both Ni(2)-Ni(2) bond lengths are 2.63 Å. There is one shorter (2.57 Å) and one longer (2.61 Å) Ni(2)-Sn(3) bond length. There are two shorter (2.64 Å) and two longer (2.66 Å) Ni(2)-Sn(4) bond lengths. In the third Ni site, Ni(3) is bonded in a 10-coordinate geometry to one Ni(2), two equivalent Ni(1), one Sn(1), two equivalent Sn(2), two equivalent Sn(3), and two equivalent Sn(4) atoms. The Ni(3)-Sn(1) bond length is 2.84 Å. Both Ni(3)-Sn(2) bond lengths are 2.69 Å. There is one shorter (2.65 Å) and one longer (2.67 Å) Ni(3)-Sn(3) bond length. Both Ni(3)-Sn(4) bond lengths are 2.71 Å. In the fourth Ni site, Ni(4) is bonded in a 8-coordinate geometry to two equivalent Ni(1), two equivalent Ni(5), two equivalent Sn(2), and four equivalent Sn(1) atoms. Both Ni(4)-Ni(5) bond lengths are 2.61 Å. Both Ni(4)-Sn(2) bond lengths are 2.54 Å. All Ni(4)-Sn(1) bond lengths are 2.62 Å. In the fifth Ni site, Ni(5) is bonded in a 10-coordinate geometry to two equivalent Ni(1), two equivalent Ni(4), two equivalent Sn(2), and four equivalent Sn(1) atoms. Both Ni(5)-Sn(2) bond lengths are 2.68 Å. All Ni(5)-Sn(1) bond lengths are 2.65 Å. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 7-coordinate geometry to one Ni(3), two equivalent Ni(1), two equivalent Ni(4), and two equivalent Ni(5) atoms. In the second Sn site, Sn(2) is bonded in a 6-coordinate geometry to one Ni(4), one Ni(5), two equivalent Ni(1), and two equivalent Ni(3) atoms. In the third Sn site, Sn(3) is bonded in a 6-coordinate geometry to two equivalent Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms. In the fourth Sn site, Sn(4) is bonded in a 7-coordinate geometry to one Ni(1), two equivalent Ni(3), and four equivalent Ni(2) atoms.