Ca7InN4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted trigonal planar geometry to one In(1), one N(2), and two equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form edge-sharing CaN6 octahedra. In the third Ca site, Ca(3) is bonded in a distorted trigonal non-coplanar geometry to one In(1), one N(1), and two equivalent N(2) atoms. In the fourth Ca site, Ca(4) is bonded in a distorted trigonal non-coplanar geometry to one In(1), one N(1), and two equivalent N(2) atoms. In(1) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(3), and two equivalent Ca(4) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(3), one Ca(4), two equivalent Ca(1), and two equivalent Ca(2) atoms to form a mixture of corner and edge-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the second N site, N(2) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Ca(4) atoms to form a mixture of corner and edge-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles range from 0-52°.
Ca7InN4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted trigonal planar geometry to one In(1), one N(2), and two equivalent N(1) atoms. The Ca(1)-In(1) bond length is 3.76 Å. The Ca(1)-N(2) bond length is 2.44 Å. Both Ca(1)-N(1) bond lengths are 2.35 Å. In the second Ca site, Ca(2) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form edge-sharing CaN6 octahedra. Both Ca(2)-N(2) bond lengths are 2.63 Å. All Ca(2)-N(1) bond lengths are 2.66 Å. In the third Ca site, Ca(3) is bonded in a distorted trigonal non-coplanar geometry to one In(1), one N(1), and two equivalent N(2) atoms. The Ca(3)-In(1) bond length is 3.59 Å. The Ca(3)-N(1) bond length is 2.40 Å. There is one shorter (2.39 Å) and one longer (2.40 Å) Ca(3)-N(2) bond length. In the fourth Ca site, Ca(4) is bonded in a distorted trigonal non-coplanar geometry to one In(1), one N(1), and two equivalent N(2) atoms. The Ca(4)-In(1) bond length is 3.59 Å. The Ca(4)-N(1) bond length is 2.37 Å. There is one shorter (2.40 Å) and one longer (2.41 Å) Ca(4)-N(2) bond length. In(1) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(3), and two equivalent Ca(4) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(3), one Ca(4), two equivalent Ca(1), and two equivalent Ca(2) atoms to form a mixture of corner and edge-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the second N site, N(2) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Ca(4) atoms to form a mixture of corner and edge-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles range from 0-52°.