W3NiN is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 5-coordinate geometry to three equivalent Ni(1) and two equivalent N(1) atoms. In the second W site, W(2) is bonded in a 4-coordinate geometry to three equivalent Ni(1) and two equivalent N(1) atoms. Ni(1) is bonded in a 9-coordinate geometry to three equivalent W(2) and six equivalent W(1) atoms. N(1) is bonded to two equivalent W(2) and four equivalent W(1) atoms to form corner-sharing NW6 octahedra. The corner-sharing octahedral tilt angles range from 35-41°.
W3NiN is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 5-coordinate geometry to three equivalent Ni(1) and two equivalent N(1) atoms. There are a spread of W(1)-Ni(1) bond distances ranging from 2.49-2.65 Å. There is one shorter (2.11 Å) and one longer (2.22 Å) W(1)-N(1) bond length. In the second W site, W(2) is bonded in a 4-coordinate geometry to three equivalent Ni(1) and two equivalent N(1) atoms. There are a spread of W(2)-Ni(1) bond distances ranging from 2.44-3.03 Å. Both W(2)-N(1) bond lengths are 2.08 Å. Ni(1) is bonded in a 9-coordinate geometry to three equivalent W(2) and six equivalent W(1) atoms. N(1) is bonded to two equivalent W(2) and four equivalent W(1) atoms to form corner-sharing NW6 octahedra. The corner-sharing octahedral tilt angles range from 35-41°.