Ba(NiB)2 crystallizes in the triclinic P1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 1-coordinate geometry to one Ni(1), one B(5), one B(6), and two equivalent B(8) atoms. In the second Ba site, Ba(2) is bonded in a 1-coordinate geometry to one Ni(2), one B(5), one B(6), and two equivalent B(7) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one Ni(8), two equivalent Ni(1), two equivalent Ni(2), one B(3), one B(4), one B(6), and one B(8) atom. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one Ni(7), two equivalent Ni(1), two equivalent Ni(2), one B(3), one B(4), one B(7), and two equivalent B(5) atoms. There are eight inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), one Ni(2), one Ni(6), and two equivalent B(8) atoms. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to one Ba(2), two equivalent Ba(3), two equivalent Ba(4), one Ni(1), one Ni(5), and two equivalent B(7) atoms. In the third Ni site, Ni(3) is bonded in a 3-coordinate geometry to one B(3), one B(7), and two equivalent B(6) atoms. In the fourth Ni site, Ni(4) is bonded in a 3-coordinate geometry to one B(4), one B(8), and two equivalent B(5) atoms. In the fifth Ni site, Ni(5) is bonded in a 5-coordinate geometry to one Ni(2), one B(6), two equivalent B(3), and two equivalent B(7) atoms. In the sixth Ni site, Ni(6) is bonded in a 5-coordinate geometry to one Ni(1), one B(5), two equivalent B(4), and two equivalent B(8) atoms. In the seventh Ni site, Ni(7) is bonded in a 3-coordinate geometry to one Ba(4), one B(2), two equivalent B(1), and two equivalent B(5) atoms. In the eighth Ni site, Ni(8) is bonded in a 3-coordinate geometry to one Ba(3), one B(1), two equivalent B(2), and two equivalent B(6) atoms. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to one Ni(8), two equivalent Ni(7), one B(2), and one B(5) atom. In the second B site, B(2) is bonded in a 5-coordinate geometry to one Ni(7), two equivalent Ni(8), one B(1), and one B(6) atom. In the third B site, B(3) is bonded in a 7-coordinate geometry to one Ba(3), one Ba(4), one Ni(3), two equivalent Ni(5), one B(4), and one B(7) atom. In the fourth B site, B(4) is bonded in a 7-coordinate geometry to one Ba(3), one Ba(4), one Ni(4), two equivalent Ni(6), one B(3), and one B(8) atom. In the fifth B site, B(5) is bonded in a 10-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(4), one Ni(6), two equivalent Ni(4), two equivalent Ni(7), and one B(1) atom. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ni(5), two equivalent Ni(3), two equivalent Ni(8), and one B(2) atom. In the seventh B site, B(7) is bonded in a 9-coordinate geometry to one Ba(4), two equivalent Ba(2), one Ni(3), two equivalent Ni(2), two equivalent Ni(5), and one B(3) atom. In the eighth B site, B(8) is bonded in a 9-coordinate geometry to one Ba(3), two equivalent Ba(1), one Ni(4), two equivalent Ni(1), two equivalent Ni(6), and one B(4) atom.
Ba(NiB)2 crystallizes in the triclinic P1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 1-coordinate geometry to one Ni(1), one B(5), one B(6), and two equivalent B(8) atoms. The Ba(1)-Ni(1) bond length is 2.94 Å. The Ba(1)-B(5) bond length is 3.35 Å. The Ba(1)-B(6) bond length is 3.20 Å. There is one shorter (3.15 Å) and one longer (3.18 Å) Ba(1)-B(8) bond length. In the second Ba site, Ba(2) is bonded in a 1-coordinate geometry to one Ni(2), one B(5), one B(6), and two equivalent B(7) atoms. The Ba(2)-Ni(2) bond length is 2.94 Å. The Ba(2)-B(5) bond length is 3.21 Å. The Ba(2)-B(6) bond length is 3.35 Å. There is one shorter (3.16 Å) and one longer (3.17 Å) Ba(2)-B(7) bond length. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one Ni(8), two equivalent Ni(1), two equivalent Ni(2), one B(3), one B(4), one B(6), and one B(8) atom. The Ba(3)-Ni(8) bond length is 3.16 Å. There is one shorter (3.03 Å) and one longer (3.17 Å) Ba(3)-Ni(1) bond length. There is one shorter (3.23 Å) and one longer (3.25 Å) Ba(3)-Ni(2) bond length. The Ba(3)-B(3) bond length is 3.01 Å. The Ba(3)-B(4) bond length is 2.93 Å. The Ba(3)-B(6) bond length is 3.22 Å. The Ba(3)-B(8) bond length is 3.03 Å. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one Ni(7), two equivalent Ni(1), two equivalent Ni(2), one B(3), one B(4), one B(7), and two equivalent B(5) atoms. The Ba(4)-Ni(7) bond length is 3.15 Å. There is one shorter (3.23 Å) and one longer (3.24 Å) Ba(4)-Ni(1) bond length. There is one shorter (3.04 Å) and one longer (3.17 Å) Ba(4)-Ni(2) bond length. The Ba(4)-B(3) bond length is 2.93 Å. The Ba(4)-B(4) bond length is 3.01 Å. The Ba(4)-B(7) bond length is 3.02 Å. There is one shorter (3.23 Å) and one longer (3.61 Å) Ba(4)-B(5) bond length. There are eight inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), one Ni(2), one Ni(6), and two equivalent B(8) atoms. The Ni(1)-Ni(2) bond length is 2.60 Å. The Ni(1)-Ni(6) bond length is 2.42 Å. There is one shorter (2.03 Å) and one longer (2.48 Å) Ni(1)-B(8) bond length. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to one Ba(2), two equivalent Ba(3), two equivalent Ba(4), one Ni(1), one Ni(5), and two equivalent B(7) atoms. The Ni(2)-Ni(5) bond length is 2.41 Å. There is one shorter (2.04 Å) and one longer (2.45 Å) Ni(2)-B(7) bond length. In the third Ni site, Ni(3) is bonded in a 3-coordinate geometry to one B(3), one B(7), and two equivalent B(6) atoms. The Ni(3)-B(3) bond length is 2.29 Å. The Ni(3)-B(7) bond length is 2.10 Å. Both Ni(3)-B(6) bond lengths are 2.11 Å. In the fourth Ni site, Ni(4) is bonded in a 3-coordinate geometry to one B(4), one B(8), and two equivalent B(5) atoms. The Ni(4)-B(4) bond length is 2.30 Å. The Ni(4)-B(8) bond length is 2.09 Å. Both Ni(4)-B(5) bond lengths are 2.11 Å. In the fifth Ni site, Ni(5) is bonded in a 5-coordinate geometry to one Ni(2), one B(6), two equivalent B(3), and two equivalent B(7) atoms. The Ni(5)-B(6) bond length is 2.30 Å. There is one shorter (2.05 Å) and one longer (2.06 Å) Ni(5)-B(3) bond length. There is one shorter (2.16 Å) and one longer (2.25 Å) Ni(5)-B(7) bond length. In the sixth Ni site, Ni(6) is bonded in a 5-coordinate geometry to one Ni(1), one B(5), two equivalent B(4), and two equivalent B(8) atoms. The Ni(6)-B(5) bond length is 2.30 Å. There is one shorter (2.05 Å) and one longer (2.06 Å) Ni(6)-B(4) bond length. There is one shorter (2.15 Å) and one longer (2.25 Å) Ni(6)-B(8) bond length. In the seventh Ni site, Ni(7) is bonded in a 3-coordinate geometry to one Ba(4), one B(2), two equivalent B(1), and two equivalent B(5) atoms. The Ni(7)-B(2) bond length is 2.03 Å. There is one shorter (1.90 Å) and one longer (1.93 Å) Ni(7)-B(1) bond length. There is one shorter (2.25 Å) and one longer (2.29 Å) Ni(7)-B(5) bond length. In the eighth Ni site, Ni(8) is bonded in a 3-coordinate geometry to one Ba(3), one B(1), two equivalent B(2), and two equivalent B(6) atoms. The Ni(8)-B(1) bond length is 2.03 Å. There is one shorter (1.90 Å) and one longer (1.93 Å) Ni(8)-B(2) bond length. There is one shorter (2.25 Å) and one longer (2.29 Å) Ni(8)-B(6) bond length. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to one Ni(8), two equivalent Ni(7), one B(2), and one B(5) atom. The B(1)-B(2) bond length is 1.71 Å. The B(1)-B(5) bond length is 1.76 Å. In the second B site, B(2) is bonded in a 5-coordinate geometry to one Ni(7), two equivalent Ni(8), one B(1), and one B(6) atom. The B(2)-B(6) bond length is 1.76 Å. In the third B site, B(3) is bonded in a 7-coordinate geometry to one Ba(3), one Ba(4), one Ni(3), two equivalent Ni(5), one B(4), and one B(7) atom. The B(3)-B(4) bond length is 1.64 Å. The B(3)-B(7) bond length is 1.67 Å. In the fourth B site, B(4) is bonded in a 7-coordinate geometry to one Ba(3), one Ba(4), one Ni(4), two equivalent Ni(6), one B(3), and one B(8) atom. The B(4)-B(8) bond length is 1.67 Å. In the fifth B site, B(5) is bonded in a 10-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(4), one Ni(6), two equivalent Ni(4), two equivalent Ni(7), and one B(1) atom. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ni(5), two equivalent Ni(3), two equivalent Ni(8), and one B(2) atom. In the seventh B site, B(7) is bonded in a 9-coordinate geometry to one Ba(4), two equivalent Ba(2), one Ni(3), two equivalent Ni(2), two equivalent Ni(5), and one B(3) atom. In the eighth B site, B(8) is bonded in a 9-coordinate geometry to one Ba(3), two equivalent Ba(1), one Ni(4), two equivalent Ni(1), two equivalent Ni(6), and one B(4) atom.