BaCe2CoS5 crystallizes in the tetragonal I4/mcm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent S(2) and eight equivalent S(1) atoms. Ce(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Co(1) is bonded in a distorted tetrahedral geometry to four equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), three equivalent Ce(1), and one Co(1) atom to form distorted SBa2Ce3Co octahedra that share corners with four equivalent S(2)Ba2Ce4 octahedra, corners with ten equivalent S(1)Ba2Ce3Co octahedra, edges with eight equivalent S(1)Ba2Ce3Co octahedra, faces with two equivalent S(1)Ba2Ce3Co octahedra, and faces with two equivalent S(2)Ba2Ce4 octahedra. The corner-sharing octahedral tilt angles range from 33-62°. In the second S site, S(2) is bonded to two equivalent Ba(1) and four equivalent Ce(1) atoms to form SBa2Ce4 octahedra that share corners with six equivalent S(2)Ba2Ce4 octahedra, corners with sixteen equivalent S(1)Ba2Ce3Co octahedra, and faces with eight equivalent S(1)Ba2Ce3Co octahedra. The corner-sharing octahedral tilt angles range from 0-62°.
BaCe2CoS5 crystallizes in the tetragonal I4/mcm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent S(2) and eight equivalent S(1) atoms. Both Ba(1)-S(2) bond lengths are 3.35 Å. All Ba(1)-S(1) bond lengths are 3.36 Å. Ce(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Both Ce(1)-S(2) bond lengths are 2.91 Å. There are two shorter (2.77 Å) and four longer (2.99 Å) Ce(1)-S(1) bond lengths. Co(1) is bonded in a distorted tetrahedral geometry to four equivalent S(1) atoms. All Co(1)-S(1) bond lengths are 2.23 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), three equivalent Ce(1), and one Co(1) atom to form distorted SBa2Ce3Co octahedra that share corners with four equivalent S(2)Ba2Ce4 octahedra, corners with ten equivalent S(1)Ba2Ce3Co octahedra, edges with eight equivalent S(1)Ba2Ce3Co octahedra, faces with two equivalent S(1)Ba2Ce3Co octahedra, and faces with two equivalent S(2)Ba2Ce4 octahedra. The corner-sharing octahedral tilt angles range from 33-62°. In the second S site, S(2) is bonded to two equivalent Ba(1) and four equivalent Ce(1) atoms to form SBa2Ce4 octahedra that share corners with six equivalent S(2)Ba2Ce4 octahedra, corners with sixteen equivalent S(1)Ba2Ce3Co octahedra, and faces with eight equivalent S(1)Ba2Ce3Co octahedra. The corner-sharing octahedral tilt angles range from 0-62°.