BaNiCl3 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded to twelve equivalent Cl(1) atoms to form BaCl12 cuboctahedra that share corners with six equivalent Ba(1)Cl12 cuboctahedra, corners with six equivalent Ni(1)Cl6 octahedra, faces with eight equivalent Ba(1)Cl12 cuboctahedra, and faces with six equivalent Ni(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 21-22°. Ni(1) is bonded to six equivalent Cl(1) atoms to form NiCl6 octahedra that share corners with six equivalent Ba(1)Cl12 cuboctahedra, faces with six equivalent Ba(1)Cl12 cuboctahedra, and faces with two equivalent Ni(1)Cl6 octahedra. Cl(1) is bonded to four equivalent Ba(1) and two equivalent Ni(1) atoms to form a mixture of distorted edge, corner, and face-sharing ClBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-70°.
BaNiCl3 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded to twelve equivalent Cl(1) atoms to form BaCl12 cuboctahedra that share corners with six equivalent Ba(1)Cl12 cuboctahedra, corners with six equivalent Ni(1)Cl6 octahedra, faces with eight equivalent Ba(1)Cl12 cuboctahedra, and faces with six equivalent Ni(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 21-22°. There are a spread of Ba(1)-Cl(1) bond distances ranging from 3.32-3.47 Å. Ni(1) is bonded to six equivalent Cl(1) atoms to form NiCl6 octahedra that share corners with six equivalent Ba(1)Cl12 cuboctahedra, faces with six equivalent Ba(1)Cl12 cuboctahedra, and faces with two equivalent Ni(1)Cl6 octahedra. All Ni(1)-Cl(1) bond lengths are 2.48 Å. Cl(1) is bonded to four equivalent Ba(1) and two equivalent Ni(1) atoms to form a mixture of distorted edge, corner, and face-sharing ClBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-70°.