LaNi3B crystallizes in the orthorhombic Cmcm space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 14-coordinate geometry to four equivalent Ni(1), four equivalent Ni(2), four equivalent Ni(3), one B(2), and one B(3) atom. In the second La site, La(2) is bonded in a 14-coordinate geometry to four equivalent Ni(4), eight equivalent Ni(2), and two equivalent B(1) atoms. In the third La site, La(3) is bonded in a 14-coordinate geometry to four equivalent Ni(4), eight equivalent Ni(1), and two equivalent B(1) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(3) is bonded in a distorted linear geometry to four equivalent La(1), one B(2), and one B(3) atom. In the second Ni site, Ni(4) is bonded in a distorted linear geometry to two equivalent La(2), two equivalent La(3), and two equivalent B(1) atoms. In the third Ni site, Ni(1) is bonded in a 2-coordinate geometry to two equivalent La(1), two equivalent La(3), one B(1), and one B(2) atom. In the fourth Ni site, Ni(2) is bonded in a 2-coordinate geometry to two equivalent La(1), two equivalent La(2), one B(1), and one B(3) atom. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to one La(2), one La(3), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Ni(4) atoms. In the second B site, B(2) is bonded in a 6-coordinate geometry to two equivalent La(1), two equivalent Ni(3), and four equivalent Ni(1) atoms. In the third B site, B(3) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent Ni(3), and four equivalent Ni(2) atoms.
LaNi3B crystallizes in the orthorhombic Cmcm space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 14-coordinate geometry to four equivalent Ni(1), four equivalent Ni(2), four equivalent Ni(3), one B(2), and one B(3) atom. There are two shorter (2.95 Å) and two longer (3.17 Å) La(1)-Ni(1) bond lengths. There are two shorter (3.08 Å) and two longer (3.18 Å) La(1)-Ni(2) bond lengths. All La(1)-Ni(3) bond lengths are 3.11 Å. The La(1)-B(2) bond length is 3.01 Å. The La(1)-B(3) bond length is 2.96 Å. In the second La site, La(2) is bonded in a 14-coordinate geometry to four equivalent Ni(4), eight equivalent Ni(2), and two equivalent B(1) atoms. All La(2)-Ni(4) bond lengths are 3.18 Å. There are four shorter (2.98 Å) and four longer (3.15 Å) La(2)-Ni(2) bond lengths. Both La(2)-B(1) bond lengths are 3.05 Å. In the third La site, La(3) is bonded in a 14-coordinate geometry to four equivalent Ni(4), eight equivalent Ni(1), and two equivalent B(1) atoms. All La(3)-Ni(4) bond lengths are 3.04 Å. There are four shorter (3.03 Å) and four longer (3.23 Å) La(3)-Ni(1) bond lengths. Both La(3)-B(1) bond lengths are 2.93 Å. There are four inequivalent Ni sites. In the first Ni site, Ni(3) is bonded in a distorted linear geometry to four equivalent La(1), one B(2), and one B(3) atom. The Ni(3)-B(2) bond length is 2.04 Å. The Ni(3)-B(3) bond length is 2.15 Å. In the second Ni site, Ni(4) is bonded in a distorted linear geometry to two equivalent La(2), two equivalent La(3), and two equivalent B(1) atoms. Both Ni(4)-B(1) bond lengths are 2.09 Å. In the third Ni site, Ni(1) is bonded in a 2-coordinate geometry to two equivalent La(1), two equivalent La(3), one B(1), and one B(2) atom. The Ni(1)-B(1) bond length is 2.02 Å. The Ni(1)-B(2) bond length is 2.03 Å. In the fourth Ni site, Ni(2) is bonded in a 2-coordinate geometry to two equivalent La(1), two equivalent La(2), one B(1), and one B(3) atom. The Ni(2)-B(1) bond length is 2.02 Å. The Ni(2)-B(3) bond length is 2.01 Å. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to one La(2), one La(3), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Ni(4) atoms. In the second B site, B(2) is bonded in a 6-coordinate geometry to two equivalent La(1), two equivalent Ni(3), and four equivalent Ni(1) atoms. In the third B site, B(3) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent Ni(3), and four equivalent Ni(2) atoms.