LaNi3B crystallizes in the orthorhombic Imma space group. La(1) is bonded in a 14-coordinate geometry to four equivalent Ni(2), eight equivalent Ni(1), and two equivalent B(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a distorted linear geometry to four equivalent La(1) and two equivalent B(1) atoms. In the second Ni site, Ni(1) is bonded in a 2-coordinate geometry to four equivalent La(1) and two equivalent B(1) atoms. B(1) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent Ni(2), and four equivalent Ni(1) atoms.
LaNi3B crystallizes in the orthorhombic Imma space group. La(1) is bonded in a 14-coordinate geometry to four equivalent Ni(2), eight equivalent Ni(1), and two equivalent B(1) atoms. All La(1)-Ni(2) bond lengths are 3.09 Å. There are four shorter (2.98 Å) and four longer (3.19 Å) La(1)-Ni(1) bond lengths. Both La(1)-B(1) bond lengths are 2.98 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a distorted linear geometry to four equivalent La(1) and two equivalent B(1) atoms. Both Ni(2)-B(1) bond lengths are 2.07 Å. In the second Ni site, Ni(1) is bonded in a 2-coordinate geometry to four equivalent La(1) and two equivalent B(1) atoms. Both Ni(1)-B(1) bond lengths are 2.00 Å. B(1) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent Ni(2), and four equivalent Ni(1) atoms.