Ca5(OsN3)2 is Krennerite-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded to one N(2), two equivalent N(1), and two equivalent N(3) atoms to form a mixture of distorted edge and corner-sharing CaN5 trigonal bipyramids. Os(1) is bonded in a distorted trigonal planar geometry to one N(1), one N(3), and two equivalent N(2) atoms. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and two equivalent Os(1) atoms. In the second N site, N(3) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Os(1) atom to form a mixture of distorted edge, face, and corner-sharing NCa5Os octahedra. The corner-sharing octahedral tilt angles range from 12-73°. In the third N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Os(1) atom to form a mixture of distorted edge and corner-sharing NCa5Os octahedra. The corner-sharing octahedral tilt angles range from 12-73°.
Ca5(OsN3)2 is Krennerite-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Both Ca(1)-N(1) bond lengths are 2.39 Å. Both Ca(1)-N(2) bond lengths are 2.68 Å. Both Ca(1)-N(3) bond lengths are 2.73 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. There is one shorter (2.58 Å) and one longer (2.79 Å) Ca(2)-N(1) bond length. There is one shorter (2.62 Å) and one longer (2.84 Å) Ca(2)-N(2) bond length. There is one shorter (2.53 Å) and one longer (2.57 Å) Ca(2)-N(3) bond length. In the third Ca site, Ca(3) is bonded to one N(2), two equivalent N(1), and two equivalent N(3) atoms to form a mixture of distorted edge and corner-sharing CaN5 trigonal bipyramids. The Ca(3)-N(2) bond length is 2.41 Å. There is one shorter (2.49 Å) and one longer (2.54 Å) Ca(3)-N(1) bond length. There is one shorter (2.35 Å) and one longer (2.68 Å) Ca(3)-N(3) bond length. Os(1) is bonded in a distorted trigonal planar geometry to one N(1), one N(3), and two equivalent N(2) atoms. The Os(1)-N(1) bond length is 1.89 Å. The Os(1)-N(3) bond length is 1.87 Å. There is one shorter (1.88 Å) and one longer (2.71 Å) Os(1)-N(2) bond length. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and two equivalent Os(1) atoms. In the second N site, N(3) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Os(1) atom to form a mixture of distorted edge, face, and corner-sharing NCa5Os octahedra. The corner-sharing octahedral tilt angles range from 12-73°. In the third N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Os(1) atom to form a mixture of distorted edge and corner-sharing NCa5Os octahedra. The corner-sharing octahedral tilt angles range from 12-73°.