BaLa2FeS5 crystallizes in the tetragonal I4/mcm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent S(2) and eight equivalent S(1) atoms. La(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Fe(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 La(1), and one Fe(1) atom to form distorted SBa2La3Fe octahedra that share corners with four equivalent S(2)Ba2La4 octahedra, corners with ten equivalent S(1)Ba2La3Fe octahedra, edges with eight equivalent S(1)Ba2La3Fe octahedra, faces with two equivalent S(1)Ba2La3Fe octahedra, and faces with two equivalent S(2)Ba2La4 octahedra. The corner-sharing octahedral tilt angles range from 33-64°. In the second S site, S(2) is bonded to two equivalent Ba(1) and four equivalent La(1) atoms to form SBa2La4 octahedra that share corners with six equivalent S(2)Ba2La4 octahedra, corners with sixteen equivalent S(1)Ba2La3Fe octahedra, and faces with eight equivalent S(1)Ba2La3Fe octahedra. The corner-sharing octahedral tilt angles range from 0-64°.
BaLa2FeS5 crystallizes in the tetragonal I4/mcm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent S(2) and eight equivalent S(1) atoms. Both Ba(1)-S(2) bond lengths are 3.38 Å. All Ba(1)-S(1) bond lengths are 3.42 Å. La(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Both La(1)-S(2) bond lengths are 3.00 Å. There are two shorter (2.83 Å) and four longer (3.11 Å) La(1)-S(1) bond lengths. Fe(1) is bonded in a distorted tetrahedral geometry to four equivalent S(1) atoms. All Fe(1)-S(1) bond lengths are 2.27 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), three equivalent La(1), and one Fe(1) atom to form distorted SBa2La3Fe octahedra that share corners with four equivalent S(2)Ba2La4 octahedra, corners with ten equivalent S(1)Ba2La3Fe octahedra, edges with eight equivalent S(1)Ba2La3Fe octahedra, faces with two equivalent S(1)Ba2La3Fe octahedra, and faces with two equivalent S(2)Ba2La4 octahedra. The corner-sharing octahedral tilt angles range from 33-64°. In the second S site, S(2) is bonded to two equivalent Ba(1) and four equivalent La(1) atoms to form SBa2La4 octahedra that share corners with six equivalent S(2)Ba2La4 octahedra, corners with sixteen equivalent S(1)Ba2La3Fe octahedra, and faces with eight equivalent S(1)Ba2La3Fe octahedra. The corner-sharing octahedral tilt angles range from 0-64°.