BaNd2ZnS5 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. Nd(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Zn(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 Nd(1), and one Zn(1) atom to form distorted SBa2Nd3Zn octahedra that share corners with four equivalent S(2)Ba2Nd4 octahedra, corners with ten equivalent S(1)Ba2Nd3Zn octahedra, edges with eight equivalent S(1)Ba2Nd3Zn octahedra, faces with two equivalent S(1)Ba2Nd3Zn octahedra, and faces with two equivalent S(2)Ba2Nd4 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 Nd(1) atoms to form SBa2Nd4 octahedra that share corners with six equivalent S(2)Ba2Nd4 octahedra, corners with sixteen equivalent S(1)Ba2Nd3Zn octahedra, and faces with eight equivalent S(1)Ba2Nd3Zn octahedra. The corner-sharing octahedral tilt angles range from 0-62°.
BaNd2ZnS5 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 3.43 Å. All Ba(1)-S(1) bond lengths are 3.42 Å. Nd(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Both Nd(1)-S(2) bond lengths are 2.97 Å. There are two shorter (2.80 Å) and four longer (3.07 Å) Nd(1)-S(1) bond lengths. Zn(1) is bonded in a distorted tetrahedral geometry to four equivalent S(1) atoms. All Zn(1)-S(1) bond lengths are 2.31 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), three equivalent Nd(1), and one Zn(1) atom to form distorted SBa2Nd3Zn octahedra that share corners with four equivalent S(2)Ba2Nd4 octahedra, corners with ten equivalent S(1)Ba2Nd3Zn octahedra, edges with eight equivalent S(1)Ba2Nd3Zn octahedra, faces with two equivalent S(1)Ba2Nd3Zn octahedra, and faces with two equivalent S(2)Ba2Nd4 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 Nd(1) atoms to form SBa2Nd4 octahedra that share corners with six equivalent S(2)Ba2Nd4 octahedra, corners with sixteen equivalent S(1)Ba2Nd3Zn octahedra, and faces with eight equivalent S(1)Ba2Nd3Zn octahedra. The corner-sharing octahedral tilt angles range from 0-62°.