Li3Sr3(NiN)4 crystallizes in the orthorhombic Immm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent N(2) atoms. In the second Li site, Li(2) is bonded in a linear geometry to two equivalent N(2) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 3-coordinate geometry to one N(2) and two equivalent N(1) atoms. In the second Sr site, Sr(2) is bonded in a square co-planar geometry to four equivalent N(1) atoms. Ni(1) is bonded in a linear geometry to one N(1) and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ni(1) atoms to form distorted NSr4Ni2 octahedra that share corners with two equivalent N(1)Sr4Ni2 octahedra, corners with four equivalent N(2)SrLi3Ni2 octahedra, and edges with three equivalent N(1)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-50°. In the second N site, N(2) is bonded to one Li(2), two equivalent Li(1), one Sr(1), and two equivalent Ni(1) atoms to form distorted NSrLi3Ni2 octahedra that share corners with three equivalent N(2)SrLi3Ni2 octahedra and corners with four equivalent N(1)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-50°.
Li3Sr3(NiN)4 crystallizes in the orthorhombic Immm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent N(2) atoms. Both Li(1)-N(2) bond lengths are 2.03 Å. In the second Li site, Li(2) is bonded in a linear geometry to two equivalent N(2) atoms. Both Li(2)-N(2) bond lengths are 2.03 Å. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 3-coordinate geometry to one N(2) and two equivalent N(1) atoms. The Sr(1)-N(2) bond length is 2.71 Å. Both Sr(1)-N(1) bond lengths are 2.65 Å. In the second Sr site, Sr(2) is bonded in a square co-planar geometry to four equivalent N(1) atoms. All Sr(2)-N(1) bond lengths are 2.82 Å. Ni(1) is bonded in a linear geometry to one N(1) and one N(2) atom. The Ni(1)-N(1) bond length is 1.77 Å. The Ni(1)-N(2) bond length is 1.76 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ni(1) atoms to form distorted NSr4Ni2 octahedra that share corners with two equivalent N(1)Sr4Ni2 octahedra, corners with four equivalent N(2)SrLi3Ni2 octahedra, and edges with three equivalent N(1)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-50°. In the second N site, N(2) is bonded to one Li(2), two equivalent Li(1), one Sr(1), and two equivalent Ni(1) atoms to form distorted NSrLi3Ni2 octahedra that share corners with three equivalent N(2)SrLi3Ni2 octahedra and corners with four equivalent N(1)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-50°.