Ni7In2B crystallizes in the tetragonal P4/mmm space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to one Ni(4), four equivalent In(1), and one B(1) atom. In the second Ni site, Ni(2) is bonded in a distorted linear geometry to four equivalent In(1) and two equivalent B(1) atoms. In the third Ni site, Ni(3) is bonded to two equivalent Ni(4) and four equivalent In(1) atoms to form a mixture of distorted edge, face, and corner-sharing NiIn4Ni2 octahedra. The corner-sharing octahedra are not tilted. In the fourth Ni site, Ni(4) is bonded to two equivalent Ni(1) and four equivalent Ni(3) atoms to form NiNi6 octahedra that share corners with two equivalent B(1)Ni6 octahedra, corners with four equivalent Ni(4)Ni6 octahedra, and faces with eight equivalent In(1)Ni12 cuboctahedra. The corner-sharing octahedra are not tilted. In(1) is bonded to four equivalent Ni(1), four equivalent Ni(2), and four equivalent Ni(3) atoms to form InNi12 cuboctahedra that share corners with twelve equivalent In(1)Ni12 cuboctahedra, faces with six equivalent In(1)Ni12 cuboctahedra, faces with four equivalent Ni(4)Ni6 octahedra, and faces with four equivalent B(1)Ni6 octahedra. B(1) is bonded to two equivalent Ni(1) and four equivalent Ni(2) atoms to form BNi6 octahedra that share corners with two equivalent Ni(4)Ni6 octahedra, corners with four equivalent B(1)Ni6 octahedra, and faces with eight equivalent In(1)Ni12 cuboctahedra. The corner-sharing octahedra are not tilted.
Ni7In2B crystallizes in the tetragonal P4/mmm space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to one Ni(4), four equivalent In(1), and one B(1) atom. The Ni(1)-Ni(4) bond length is 2.27 Å. All Ni(1)-In(1) bond lengths are 2.92 Å. The Ni(1)-B(1) bond length is 1.82 Å. In the second Ni site, Ni(2) is bonded in a distorted linear geometry to four equivalent In(1) and two equivalent B(1) atoms. All Ni(2)-In(1) bond lengths are 2.92 Å. Both Ni(2)-B(1) bond lengths are 2.06 Å. In the third Ni site, Ni(3) is bonded to two equivalent Ni(4) and four equivalent In(1) atoms to form a mixture of distorted edge, face, and corner-sharing NiIn4Ni2 octahedra. The corner-sharing octahedra are not tilted. Both Ni(3)-Ni(4) bond lengths are 2.06 Å. All Ni(3)-In(1) bond lengths are 2.89 Å. In the fourth Ni site, Ni(4) is bonded to two equivalent Ni(1) and four equivalent Ni(3) atoms to form NiNi6 octahedra that share corners with two equivalent B(1)Ni6 octahedra, corners with four equivalent Ni(4)Ni6 octahedra, and faces with eight equivalent In(1)Ni12 cuboctahedra. The corner-sharing octahedra are not tilted. In(1) is bonded to four equivalent Ni(1), four equivalent Ni(2), and four equivalent Ni(3) atoms to form InNi12 cuboctahedra that share corners with twelve equivalent In(1)Ni12 cuboctahedra, faces with six equivalent In(1)Ni12 cuboctahedra, faces with four equivalent Ni(4)Ni6 octahedra, and faces with four equivalent B(1)Ni6 octahedra. B(1) is bonded to two equivalent Ni(1) and four equivalent Ni(2) atoms to form BNi6 octahedra that share corners with two equivalent Ni(4)Ni6 octahedra, corners with four equivalent B(1)Ni6 octahedra, and faces with eight equivalent In(1)Ni12 cuboctahedra. The corner-sharing octahedra are not tilted.