TiTaCo crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to two Ta(2,2); four Ta(1,1); two equivalent Co(1); and four equivalent Co(2) atoms. In the second Ti site, Ti(2) is bonded in a 12-coordinate geometry to two equivalent Ti(2); two equivalent Ti(3); two Ta(1,1); four Ta(2,2); and two equivalent Co(1) atoms. In the third Ti site, Ti(3) is bonded in a 2-coordinate geometry to four equivalent Ti(2); two Ta(1,1); four Ta(2,2); and two equivalent Co(1) atoms. There are five inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ti(3), two equivalent Ti(1), two equivalent Ti(2), one Ta(1), three equivalent Ta(2), three equivalent Co(1), and four equivalent Co(2) atoms. In the second Ta site, Ta(2) is bonded in a 16-coordinate geometry to one Ti(1); two equivalent Ti(3); four equivalent Ti(2); one Ta(2); three Ta(1,1); two equivalent Co(2); and three equivalent Co(1) atoms. In the third Ta site, Ta(2) is bonded in a 16-coordinate geometry to one Ti(1); two equivalent Ti(3); four equivalent Ti(2); one Ta(2); three Ta(1,1); two equivalent Co(2); and three equivalent Co(1) atoms. In the fourth Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ti(3), two equivalent Ti(1), two equivalent Ti(2), one Ta(1), three equivalent Ta(2), three equivalent Co(1), and four equivalent Co(2) atoms. In the fifth Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ti(3), two equivalent Ti(1), two equivalent Ti(2), one Ta(1), three equivalent Ta(2), three equivalent Co(1), and four equivalent Co(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one Ti(1); one Ti(3); two equivalent Ti(2); three Ta(1,1); three equivalent Ta(2); and two equivalent Co(2) atoms to form distorted CoTa6Ti4Co2 cuboctahedra that share corners with four equivalent Co(2)Ta6Ti2Co4 cuboctahedra, edges with six equivalent Co(1)Ta6Ti4Co2 cuboctahedra, faces with two equivalent Co(1)Ta6Ti4Co2 cuboctahedra, and faces with six equivalent Co(2)Ta6Ti2Co4 cuboctahedra. In the second Co site, Co(2) is bonded to two equivalent Ti(1); two Ta(2,2); four Ta(1,1,1); two equivalent Co(1); and two equivalent Co(2) atoms to form distorted CoTa6Ti2Co4 cuboctahedra that share corners with four equivalent Co(2)Ta6Ti2Co4 cuboctahedra, corners with four equivalent Co(1)Ta6Ti4Co2 cuboctahedra, edges with two equivalent Co(2)Ta6Ti2Co4 cuboctahedra, faces with four equivalent Co(2)Ta6Ti2Co4 cuboctahedra, and faces with six equivalent Co(1)Ta6Ti4Co2 cuboctahedra.
TiTaCo crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to two Ta(2,2); four Ta(1,1); two equivalent Co(1); and four equivalent Co(2) atoms. Both Ti(1)-Ta(2,2) bond lengths are 2.92 Å. All Ti(1)-Ta(1,1) bond lengths are 2.95 Å. Both Ti(1)-Co(1) bond lengths are 2.41 Å. There are two shorter (2.53 Å) and two longer (2.55 Å) Ti(1)-Co(2) bond lengths. In the second Ti site, Ti(2) is bonded in a 12-coordinate geometry to two equivalent Ti(2); two equivalent Ti(3); two Ta(1,1); four Ta(2,2); and two equivalent Co(1) atoms. There is one shorter (2.53 Å) and one longer (2.58 Å) Ti(2)-Ti(2) bond length. There is one shorter (2.49 Å) and one longer (2.60 Å) Ti(2)-Ti(3) bond length. Both Ti(2)-Ta(1,1) bond lengths are 2.95 Å. There are two shorter (3.00 Å) and two longer (3.06 Å) Ti(2)-Ta(2,2) bond lengths. Both Ti(2)-Co(1) bond lengths are 2.51 Å. In the third Ti site, Ti(3) is bonded in a 2-coordinate geometry to four equivalent Ti(2); two Ta(1,1); four Ta(2,2); and two equivalent Co(1) atoms. Both Ti(3)-Ta(1,1) bond lengths are 2.88 Å. All Ti(3)-Ta(2,2) bond lengths are 3.04 Å. Both Ti(3)-Co(1) bond lengths are 2.45 Å. There are five inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ti(3), two equivalent Ti(1), two equivalent Ti(2), one Ta(1), three equivalent Ta(2), three equivalent Co(1), and four equivalent Co(2) atoms. The Ta(1)-Ta(1) bond length is 2.90 Å. There is one shorter (3.05 Å) and two longer (3.09 Å) Ta(1)-Ta(2) bond lengths. There is one shorter (2.83 Å) and two longer (3.07 Å) Ta(1)-Co(1) bond lengths. There are two shorter (2.76 Å) and two longer (3.10 Å) Ta(1)-Co(2) bond lengths. In the second Ta site, Ta(2) is bonded in a 16-coordinate geometry to one Ti(1); two equivalent Ti(3); four equivalent Ti(2); one Ta(2); three Ta(1,1); two equivalent Co(2); and three equivalent Co(1) atoms. The Ta(2)-Ta(2) bond length is 3.28 Å. Both Ta(2)-Ta(1) bond lengths are 3.09 Å. Both Ta(2)-Co(2) bond lengths are 2.69 Å. There are two shorter (2.89 Å) and one longer (3.12 Å) Ta(2)-Co(1) bond length. In the third Ta site, Ta(2) is bonded in a 16-coordinate geometry to one Ti(1); two equivalent Ti(3); four equivalent Ti(2); one Ta(2); three Ta(1,1); two equivalent Co(2); and three equivalent Co(1) atoms. There is one shorter (3.05 Å) and two longer (3.09 Å) Ta(2)-Ta(1,1) bond lengths. Both Ta(2)-Co(2) bond lengths are 2.69 Å. There are two shorter (2.89 Å) and one longer (3.12 Å) Ta(2)-Co(1) bond length. In the fourth Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ti(3), two equivalent Ti(1), two equivalent Ti(2), one Ta(1), three equivalent Ta(2), three equivalent Co(1), and four equivalent Co(2) atoms. Both Ta(1)-Ti(1) bond lengths are 2.95 Å. There is one shorter (2.83 Å) and two longer (3.07 Å) Ta(1)-Co(1) bond lengths. There are two shorter (2.76 Å) and two longer (3.10 Å) Ta(1)-Co(2) bond lengths. In the fifth Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ti(3), two equivalent Ti(1), two equivalent Ti(2), one Ta(1), three equivalent Ta(2), three equivalent Co(1), and four equivalent Co(2) atoms. The Ta(1)-Ti(3) bond length is 2.88 Å. Both Ta(1)-Ti(2) bond lengths are 2.95 Å. The Ta(1)-Ta(1) bond length is 2.90 Å. There is one shorter (2.83 Å) and two longer (3.07 Å) Ta(1)-Co(1) bond lengths. There are two shorter (2.76 Å) and two longer (3.10 Å) Ta(1)-Co(2) bond lengths. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one Ti(1); one Ti(3); two equivalent Ti(2); three Ta(1,1); three equivalent Ta(2); and two equivalent Co(2) atoms to form distorted CoTa6Ti4Co2 cuboctahedra that share corners with four equivalent Co(2)Ta6Ti2Co4 cuboctahedra, edges with six equivalent Co(1)Ta6Ti4Co2 cuboctahedra, faces with two equivalent Co(1)Ta6Ti4Co2 cuboctahedra, and faces with six equivalent Co(2)Ta6Ti2Co4 cuboctahedra. Both Co(1)-Co(2) bond lengths are 2.53 Å. In the second Co site, Co(2) is bonded to two equivalent Ti(1); two Ta(2,2); four Ta(1,1,1); two equivalent Co(1); and two equivalent Co(2) atoms to form distorted CoTa6Ti2Co4 cuboctahedra that share corners with four equivalent Co(2)Ta6Ti2Co4 cuboctahedra, corners with four equivalent Co(1)Ta6Ti4Co2 cuboctahedra, edges with two equivalent Co(2)Ta6Ti2Co4 cuboctahedra, faces with four equivalent Co(2)Ta6Ti2Co4 cuboctahedra, and faces with six equivalent Co(1)Ta6Ti4Co2 cuboctahedra. There is one shorter (2.47 Å) and one longer (2.64 Å) Co(2)-Co(2) bond length.