Ca5NiN4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. Ni(1) is bonded in a linear geometry to two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one Ni(1) atom. In the second N site, N(2) is bonded to one Ca(2) and four equivalent Ca(1) atoms to form a mixture of distorted edge and corner-sharing NCa5 square pyramids.
Ca5NiN4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. The Ca(1)-N(1) bond length is 2.44 Å. There is one shorter (2.35 Å) and one longer (2.37 Å) Ca(1)-N(2) bond length. In the second Ca site, Ca(2) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Ca(2)-N(1) bond lengths are 2.38 Å. Both Ca(2)-N(2) bond lengths are 2.31 Å. Ni(1) is bonded in a linear geometry to two equivalent N(1) atoms. Both Ni(1)-N(1) bond lengths are 1.75 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one Ni(1) atom. In the second N site, N(2) is bonded to one Ca(2) and four equivalent Ca(1) atoms to form a mixture of distorted edge and corner-sharing NCa5 square pyramids.