SrCa5N4 is pyrite-derived structured and crystallizes in the orthorhombic Pmmn space group. Sr(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form SrN4 tetrahedra that share corners with four equivalent Ca(2)N4 tetrahedra. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CaN4 tetrahedra that share corners with four equivalent Sr(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Sr(1), one Ca(2), and two equivalent Ca(1) atoms to form distorted NSrCa3 tetrahedra that share corners with eight equivalent N(2)SrCa5 octahedra and corners with two equivalent N(1)SrCa3 tetrahedra. The corner-sharing octahedral tilt angles range from 54-71°. In the second N site, N(2) is bonded to one Sr(1), one Ca(2), and four equivalent Ca(1) atoms to form NSrCa5 octahedra that share corners with two equivalent N(2)SrCa5 octahedra, corners with eight equivalent N(1)SrCa3 tetrahedra, and edges with two equivalent N(2)SrCa5 octahedra. The corner-sharing octahedral tilt angles range from 64-66°.
SrCa5N4 is pyrite-derived structured and crystallizes in the orthorhombic Pmmn space group. Sr(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form SrN4 tetrahedra that share corners with four equivalent Ca(2)N4 tetrahedra. Both Sr(1)-N(1) bond lengths are 2.46 Å. Both Sr(1)-N(2) bond lengths are 2.66 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. The Ca(1)-N(1) bond length is 2.34 Å. There is one shorter (2.47 Å) and one longer (2.50 Å) Ca(1)-N(2) bond length. In the second Ca site, Ca(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CaN4 tetrahedra that share corners with four equivalent Sr(1)N4 tetrahedra. Both Ca(2)-N(1) bond lengths are 2.34 Å. Both Ca(2)-N(2) bond lengths are 2.54 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Sr(1), one Ca(2), and two equivalent Ca(1) atoms to form distorted NSrCa3 tetrahedra that share corners with eight equivalent N(2)SrCa5 octahedra and corners with two equivalent N(1)SrCa3 tetrahedra. The corner-sharing octahedral tilt angles range from 54-71°. In the second N site, N(2) is bonded to one Sr(1), one Ca(2), and four equivalent Ca(1) atoms to form NSrCa5 octahedra that share corners with two equivalent N(2)SrCa5 octahedra, corners with eight equivalent N(1)SrCa3 tetrahedra, and edges with two equivalent N(2)SrCa5 octahedra. The corner-sharing octahedral tilt angles range from 64-66°.