Sc(TiN)9 crystallizes in the triclinic P-1 space group. Sc(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(4) atoms to form ScN6 octahedra that share corners with two equivalent Ti(4)N5 square pyramids, corners with four equivalent Ti(1)N5 square pyramids, edges with two equivalent Ti(5)N6 octahedra, edges with four equivalent Ti(2)N6 octahedra, edges with two equivalent Ti(1)N5 square pyramids, edges with two equivalent Ti(3)N5 square pyramids, and edges with two equivalent Ti(4)N5 square pyramids. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one N(2), one N(4), one N(5), and two equivalent N(1) atoms to form TiN5 square pyramids that share corners with two equivalent Sc(1)N6 octahedra, corners with two equivalent Ti(3)N5 square pyramids, corners with five equivalent Ti(4)N5 square pyramids,  an edgeedge with one Sc(1)N6 octahedra, edges with two equivalent Ti(5)N6 octahedra, edges with three equivalent Ti(2)N6 octahedra,  an edgeedge with one Ti(1)N5 square pyramid, and  an edgeedge with one Ti(3)N5 square pyramid. The corner-sharing octahedral tilt angles range from 2-3°. In the second Ti site, Ti(2) is bonded to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms to form TiN6 octahedra that share  a cornercorner with one Ti(2)N6 octahedra, corners with two equivalent Ti(5)N6 octahedra, corners with three equivalent Ti(3)N5 square pyramids,  an edgeedge with one Ti(2)N6 octahedra,  an edgeedge with one Ti(5)N6 octahedra, edges with two equivalent Sc(1)N6 octahedra, edges with two equivalent Ti(3)N5 square pyramids, edges with three equivalent Ti(1)N5 square pyramids, and edges with three equivalent Ti(4)N5 square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the third Ti site, Ti(3) is bonded to one N(2), one N(3), one N(4), and two equivalent N(5) atoms to form TiN5 square pyramids that share  a cornercorner with one Ti(5)N6 octahedra, corners with three equivalent Ti(2)N6 octahedra,  a cornercorner with one Ti(3)N5 square pyramid, corners with two equivalent Ti(1)N5 square pyramids, corners with two equivalent Ti(4)N5 square pyramids,  an edgeedge with one Sc(1)N6 octahedra,  an edgeedge with one Ti(5)N6 octahedra, edges with two equivalent Ti(2)N6 octahedra,  an edgeedge with one Ti(1)N5 square pyramid,  an edgeedge with one Ti(3)N5 square pyramid, and edges with two equivalent Ti(4)N5 square pyramids. The corner-sharing octahedral tilt angles range from 1-5°. In the fourth Ti site, Ti(4) is bonded to one N(1), one N(3), one N(5), and two equivalent N(4) atoms to form TiN5 square pyramids that share  a cornercorner with one Sc(1)N6 octahedra,  a cornercorner with one Ti(4)N5 square pyramid, corners with two equivalent Ti(3)N5 square pyramids, corners with five equivalent Ti(1)N5 square pyramids,  an edgeedge with one Sc(1)N6 octahedra,  an edgeedge with one Ti(5)N6 octahedra, edges with three equivalent Ti(2)N6 octahedra,  an edgeedge with one Ti(4)N5 square pyramid, and edges with two equivalent Ti(3)N5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the fifth Ti site, Ti(5) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(5) atoms to form TiN6 octahedra that share corners with four equivalent Ti(2)N6 octahedra, corners with two equivalent Ti(3)N5 square pyramids, edges with two equivalent Sc(1)N6 octahedra, edges with two equivalent Ti(2)N6 octahedra, edges with two equivalent Ti(3)N5 square pyramids, edges with two equivalent Ti(4)N5 square pyramids, and edges with four equivalent Ti(1)N5 square pyramids. The corner-sharing octahedral tilt angles range from 2-3°. There are five inequivalent N sites. In the first N site, N(1) is bonded to one Sc(1), one Ti(2), one Ti(4), one Ti(5), and two equivalent Ti(1) atoms to form NScTi5 octahedra that share corners with two equivalent N(1)ScTi5 octahedra, corners with three equivalent N(4)ScTi5 octahedra,  an edgeedge with one N(1)ScTi5 octahedra,  an edgeedge with one N(3)Ti6 octahedra, edges with two equivalent N(4)ScTi5 octahedra, edges with three equivalent N(5)Ti6 octahedra, and edges with four equivalent N(2)ScTi5 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second N site, N(2) is bonded to one Sc(1), one Ti(1), one Ti(3), one Ti(5), and two equivalent Ti(2) atoms to form NScTi5 octahedra that share  a cornercorner with one N(3)Ti6 octahedra, corners with two equivalent N(2)ScTi5 octahedra, corners with three equivalent N(5)Ti6 octahedra,  an edgeedge with one N(2)ScTi5 octahedra,  an edgeedge with one N(3)Ti6 octahedra, edges with two equivalent N(5)Ti6 octahedra, edges with three equivalent N(4)ScTi5 octahedra, and edges with four equivalent N(1)ScTi5 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third N site, N(3) is bonded to two equivalent Ti(2), two equivalent Ti(3), and two equivalent Ti(4) atoms to form NTi6 octahedra that share corners with two equivalent N(2)ScTi5 octahedra, corners with four equivalent N(5)Ti6 octahedra, edges with two equivalent N(1)ScTi5 octahedra, edges with two equivalent N(2)ScTi5 octahedra, edges with two equivalent N(5)Ti6 octahedra, and edges with four equivalent N(4)ScTi5 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the fourth N site, N(4) is bonded to one Sc(1), one Ti(1), one Ti(2), one Ti(3), and two equivalent Ti(4) atoms to form NScTi5 octahedra that share  a cornercorner with one N(4)ScTi5 octahedra, corners with three equivalent N(1)ScTi5 octahedra,  an edgeedge with one N(4)ScTi5 octahedra, edges with two equivalent N(1)ScTi5 octahedra, edges with two equivalent N(3)Ti6 octahedra, edges with three equivalent N(2)ScTi5 octahedra, and edges with three equivalent N(5)Ti6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth N site, N(5) is bonded to one Ti(1), one Ti(2), one Ti(4), one Ti(5), and two equivalent Ti(3) atoms to form NTi6 octahedra that share  a cornercorner with one N(5)Ti6 octahedra, corners with two equivalent N(3)Ti6 octahedra, corners with three equivalent N(2)ScTi5 octahedra,  an edgeedge with one N(3)Ti6 octahedra,  an edgeedge with one N(5)Ti6 octahedra, edges with two equivalent N(2)ScTi5 octahedra, edges with three equivalent N(1)ScTi5 octahedra, and edges with three equivalent N(4)ScTi5 octahedra. The corner-sharing octahedral tilt angles range from 0-5°.
Sc(TiN)9 crystallizes in the triclinic P-1 space group. Sc(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(4) atoms to form ScN6 octahedra that share corners with two equivalent Ti(4)N5 square pyramids, corners with four equivalent Ti(1)N5 square pyramids, edges with two equivalent Ti(5)N6 octahedra, edges with four equivalent Ti(2)N6 octahedra, edges with two equivalent Ti(1)N5 square pyramids, edges with two equivalent Ti(3)N5 square pyramids, and edges with two equivalent Ti(4)N5 square pyramids. Both Sc(1)-N(1) bond lengths are 2.18 Å. Both Sc(1)-N(2) bond lengths are 2.18 Å. Both Sc(1)-N(4) bond lengths are 2.18 Å. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one N(2), one N(4), one N(5), and two equivalent N(1) atoms to form TiN5 square pyramids that share corners with two equivalent Sc(1)N6 octahedra, corners with two equivalent Ti(3)N5 square pyramids, corners with five equivalent Ti(4)N5 square pyramids,  an edgeedge with one Sc(1)N6 octahedra, edges with two equivalent Ti(5)N6 octahedra, edges with three equivalent Ti(2)N6 octahedra,  an edgeedge with one Ti(1)N5 square pyramid, and  an edgeedge with one Ti(3)N5 square pyramid. The corner-sharing octahedral tilt angles range from 2-3°. The Ti(1)-N(2) bond length is 2.10 Å. The Ti(1)-N(4) bond length is 2.12 Å. The Ti(1)-N(5) bond length is 2.12 Å. There is one shorter (2.06 Å) and one longer (2.09 Å) Ti(1)-N(1) bond length. In the second Ti site, Ti(2) is bonded to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms to form TiN6 octahedra that share  a cornercorner with one Ti(2)N6 octahedra, corners with two equivalent Ti(5)N6 octahedra, corners with three equivalent Ti(3)N5 square pyramids,  an edgeedge with one Ti(2)N6 octahedra,  an edgeedge with one Ti(5)N6 octahedra, edges with two equivalent Sc(1)N6 octahedra, edges with two equivalent Ti(3)N5 square pyramids, edges with three equivalent Ti(1)N5 square pyramids, and edges with three equivalent Ti(4)N5 square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. The Ti(2)-N(1) bond length is 2.14 Å. The Ti(2)-N(3) bond length is 2.10 Å. The Ti(2)-N(4) bond length is 2.13 Å. The Ti(2)-N(5) bond length is 2.11 Å. There is one shorter (2.16 Å) and one longer (2.18 Å) Ti(2)-N(2) bond length. In the third Ti site, Ti(3) is bonded to one N(2), one N(3), one N(4), and two equivalent N(5) atoms to form TiN5 square pyramids that share  a cornercorner with one Ti(5)N6 octahedra, corners with three equivalent Ti(2)N6 octahedra,  a cornercorner with one Ti(3)N5 square pyramid, corners with two equivalent Ti(1)N5 square pyramids, corners with two equivalent Ti(4)N5 square pyramids,  an edgeedge with one Sc(1)N6 octahedra,  an edgeedge with one Ti(5)N6 octahedra, edges with two equivalent Ti(2)N6 octahedra,  an edgeedge with one Ti(1)N5 square pyramid,  an edgeedge with one Ti(3)N5 square pyramid, and edges with two equivalent Ti(4)N5 square pyramids. The corner-sharing octahedral tilt angles range from 1-5°. The Ti(3)-N(2) bond length is 2.14 Å. The Ti(3)-N(3) bond length is 2.15 Å. The Ti(3)-N(4) bond length is 2.06 Å. There is one shorter (2.10 Å) and one longer (2.12 Å) Ti(3)-N(5) bond length. In the fourth Ti site, Ti(4) is bonded to one N(1), one N(3), one N(5), and two equivalent N(4) atoms to form TiN5 square pyramids that share  a cornercorner with one Sc(1)N6 octahedra,  a cornercorner with one Ti(4)N5 square pyramid, corners with two equivalent Ti(3)N5 square pyramids, corners with five equivalent Ti(1)N5 square pyramids,  an edgeedge with one Sc(1)N6 octahedra,  an edgeedge with one Ti(5)N6 octahedra, edges with three equivalent Ti(2)N6 octahedra,  an edgeedge with one Ti(4)N5 square pyramid, and edges with two equivalent Ti(3)N5 square pyramids. The corner-sharing octahedral tilt angles are 2°. The Ti(4)-N(1) bond length is 2.12 Å. The Ti(4)-N(3) bond length is 2.14 Å. The Ti(4)-N(5) bond length is 2.12 Å. There is one shorter (2.07 Å) and one longer (2.11 Å) Ti(4)-N(4) bond length. In the fifth Ti site, Ti(5) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(5) atoms to form TiN6 octahedra that share corners with four equivalent Ti(2)N6 octahedra, corners with two equivalent Ti(3)N5 square pyramids, edges with two equivalent Sc(1)N6 octahedra, edges with two equivalent Ti(2)N6 octahedra, edges with two equivalent Ti(3)N5 square pyramids, edges with two equivalent Ti(4)N5 square pyramids, and edges with four equivalent Ti(1)N5 square pyramids. The corner-sharing octahedral tilt angles range from 2-3°. Both Ti(5)-N(1) bond lengths are 2.13 Å. Both Ti(5)-N(2) bond lengths are 2.13 Å. Both Ti(5)-N(5) bond lengths are 2.13 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded to one Sc(1), one Ti(2), one Ti(4), one Ti(5), and two equivalent Ti(1) atoms to form NScTi5 octahedra that share corners with two equivalent N(1)ScTi5 octahedra, corners with three equivalent N(4)ScTi5 octahedra,  an edgeedge with one N(1)ScTi5 octahedra,  an edgeedge with one N(3)Ti6 octahedra, edges with two equivalent N(4)ScTi5 octahedra, edges with three equivalent N(5)Ti6 octahedra, and edges with four equivalent N(2)ScTi5 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second N site, N(2) is bonded to one Sc(1), one Ti(1), one Ti(3), one Ti(5), and two equivalent Ti(2) atoms to form NScTi5 octahedra that share  a cornercorner with one N(3)Ti6 octahedra, corners with two equivalent N(2)ScTi5 octahedra, corners with three equivalent N(5)Ti6 octahedra,  an edgeedge with one N(2)ScTi5 octahedra,  an edgeedge with one N(3)Ti6 octahedra, edges with two equivalent N(5)Ti6 octahedra, edges with three equivalent N(4)ScTi5 octahedra, and edges with four equivalent N(1)ScTi5 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third N site, N(3) is bonded to two equivalent Ti(2), two equivalent Ti(3), and two equivalent Ti(4) atoms to form NTi6 octahedra that share corners with two equivalent N(2)ScTi5 octahedra, corners with four equivalent N(5)Ti6 octahedra, edges with two equivalent N(1)ScTi5 octahedra, edges with two equivalent N(2)ScTi5 octahedra, edges with two equivalent N(5)Ti6 octahedra, and edges with four equivalent N(4)ScTi5 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the fourth N site, N(4) is bonded to one Sc(1), one Ti(1), one Ti(2), one Ti(3), and two equivalent Ti(4) atoms to form NScTi5 octahedra that share  a cornercorner with one N(4)ScTi5 octahedra, corners with three equivalent N(1)ScTi5 octahedra,  an edgeedge with one N(4)ScTi5 octahedra, edges with two equivalent N(1)ScTi5 octahedra, edges with two equivalent N(3)Ti6 octahedra, edges with three equivalent N(2)ScTi5 octahedra, and edges with three equivalent N(5)Ti6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth N site, N(5) is bonded to one Ti(1), one Ti(2), one Ti(4), one Ti(5), and two equivalent Ti(3) atoms to form NTi6 octahedra that share  a cornercorner with one N(5)Ti6 octahedra, corners with two equivalent N(3)Ti6 octahedra, corners with three equivalent N(2)ScTi5 octahedra,  an edgeedge with one N(3)Ti6 octahedra,  an edgeedge with one N(5)Ti6 octahedra, edges with two equivalent N(2)ScTi5 octahedra, edges with three equivalent N(1)ScTi5 octahedra, and edges with three equivalent N(4)ScTi5 octahedra. The corner-sharing octahedral tilt angles range from 0-5°.