Sr3PbS4 crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form SrS6 octahedra that share corners with six equivalent Sr(1)S6 octahedra, edges with four equivalent Sr(1)S6 octahedra, edges with four equivalent Sr(2)S6 octahedra, and edges with four equivalent Pb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Sr site, Sr(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form SrS6 octahedra that share corners with two equivalent Sr(2)S6 octahedra, corners with four equivalent Pb(1)S6 octahedra, edges with two equivalent Sr(2)S6 octahedra, edges with two equivalent Pb(1)S6 octahedra, and edges with eight equivalent Sr(1)S6 octahedra. The corner-sharing octahedra are not tilted. Pb(1) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form PbS6 octahedra that share corners with two equivalent Pb(1)S6 octahedra, corners with four equivalent Sr(2)S6 octahedra, edges with two equivalent Sr(2)S6 octahedra, edges with two equivalent Pb(1)S6 octahedra, and edges with eight equivalent Sr(1)S6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sr(2) and four equivalent Sr(1) atoms to form SSr6 octahedra that share corners with two equivalent S(1)Sr6 octahedra, corners with four equivalent S(3)Sr4Pb2 octahedra, edges with two equivalent S(3)Sr4Pb2 octahedra, edges with two equivalent S(1)Sr6 octahedra, and edges with eight equivalent S(2)Sr4Pb2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Pb(1) atoms to form SSr4Pb2 octahedra that share corners with six equivalent S(2)Sr4Pb2 octahedra, edges with four equivalent S(2)Sr4Pb2 octahedra, edges with four equivalent S(3)Sr4Pb2 octahedra, and edges with four equivalent S(1)Sr6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third S site, S(3) is bonded to four equivalent Sr(1) and two equivalent Pb(1) atoms to form SSr4Pb2 octahedra that share corners with two equivalent S(3)Sr4Pb2 octahedra, corners with four equivalent S(1)Sr6 octahedra, edges with two equivalent S(3)Sr4Pb2 octahedra, edges with two equivalent S(1)Sr6 octahedra, and edges with eight equivalent S(2)Sr4Pb2 octahedra. The corner-sharing octahedra are not tilted.
Sr3PbS4 crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form SrS6 octahedra that share corners with six equivalent Sr(1)S6 octahedra, edges with four equivalent Sr(1)S6 octahedra, edges with four equivalent Sr(2)S6 octahedra, and edges with four equivalent Pb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Sr(1)-S(1) bond lengths are 3.03 Å. Both Sr(1)-S(2) bond lengths are 3.01 Å. Both Sr(1)-S(3) bond lengths are 3.01 Å. In the second Sr site, Sr(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form SrS6 octahedra that share corners with two equivalent Sr(2)S6 octahedra, corners with four equivalent Pb(1)S6 octahedra, edges with two equivalent Sr(2)S6 octahedra, edges with two equivalent Pb(1)S6 octahedra, and edges with eight equivalent Sr(1)S6 octahedra. The corner-sharing octahedra are not tilted. Both Sr(2)-S(1) bond lengths are 3.01 Å. All Sr(2)-S(2) bond lengths are 3.01 Å. Pb(1) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form PbS6 octahedra that share corners with two equivalent Pb(1)S6 octahedra, corners with four equivalent Sr(2)S6 octahedra, edges with two equivalent Sr(2)S6 octahedra, edges with two equivalent Pb(1)S6 octahedra, and edges with eight equivalent Sr(1)S6 octahedra. The corner-sharing octahedra are not tilted. Both Pb(1)-S(3) bond lengths are 3.01 Å. All Pb(1)-S(2) bond lengths are 3.03 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sr(2) and four equivalent Sr(1) atoms to form SSr6 octahedra that share corners with two equivalent S(1)Sr6 octahedra, corners with four equivalent S(3)Sr4Pb2 octahedra, edges with two equivalent S(3)Sr4Pb2 octahedra, edges with two equivalent S(1)Sr6 octahedra, and edges with eight equivalent S(2)Sr4Pb2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Pb(1) atoms to form SSr4Pb2 octahedra that share corners with six equivalent S(2)Sr4Pb2 octahedra, edges with four equivalent S(2)Sr4Pb2 octahedra, edges with four equivalent S(3)Sr4Pb2 octahedra, and edges with four equivalent S(1)Sr6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third S site, S(3) is bonded to four equivalent Sr(1) and two equivalent Pb(1) atoms to form SSr4Pb2 octahedra that share corners with two equivalent S(3)Sr4Pb2 octahedra, corners with four equivalent S(1)Sr6 octahedra, edges with two equivalent S(3)Sr4Pb2 octahedra, edges with two equivalent S(1)Sr6 octahedra, and edges with eight equivalent S(2)Sr4Pb2 octahedra. The corner-sharing octahedra are not tilted.