Ba2Ni3N2 crystallizes in the orthorhombic Aea2 space group. Ba(1) is bonded in a 3-coordinate geometry to three equivalent N(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a linear geometry to two equivalent N(1) atoms. In the second Ni site, Ni(2) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to three equivalent Ba(1), one Ni(2), and two equivalent Ni(1) atoms to form a mixture of distorted edge and corner-sharing NBa3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 4-50°.
Ba2Ni3N2 crystallizes in the orthorhombic Aea2 space group. Ba(1) is bonded in a 3-coordinate geometry to three equivalent N(1) atoms. There are a spread of Ba(1)-N(1) bond distances ranging from 2.87-2.91 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a linear geometry to two equivalent N(1) atoms. There is one shorter (1.77 Å) and one longer (1.78 Å) Ni(1)-N(1) bond length. In the second Ni site, Ni(2) is bonded in a linear geometry to two equivalent N(1) atoms. Both Ni(2)-N(1) bond lengths are 1.84 Å. N(1) is bonded to three equivalent Ba(1), one Ni(2), and two equivalent Ni(1) atoms to form a mixture of distorted edge and corner-sharing NBa3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 4-50°.