Ba2NdGaS5 crystallizes in the orthorhombic Fmmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to two equivalent S(3), four equivalent S(1), and four equivalent S(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms. Nd(1) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(3), and four equivalent S(1) atoms. Ga(1) is bonded in a tetrahedral geometry to two equivalent S(1) and two equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ba(2), two equivalent Ba(1), two equivalent Nd(1), and one Ga(1) atom to form distorted SBa3Nd2Ga octahedra that share corners with four equivalent S(1)Ba3Nd2Ga octahedra, corners with four equivalent S(3)Ba4Nd2 octahedra, corners with six equivalent S(2)Ba4NdGa octahedra, edges with two equivalent S(1)Ba3Nd2Ga octahedra, edges with six equivalent S(2)Ba4NdGa octahedra, faces with two equivalent S(1)Ba3Nd2Ga octahedra, and faces with two equivalent S(3)Ba4Nd2 octahedra. The corner-sharing octahedral tilt angles range from 31-64°. In the second S site, S(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Nd(1), and one Ga(1) atom to form distorted SBa4NdGa octahedra that share corners with four equivalent S(3)Ba4Nd2 octahedra, corners with four equivalent S(2)Ba4NdGa octahedra, corners with six equivalent S(1)Ba3Nd2Ga octahedra, edges with two equivalent S(2)Ba4NdGa octahedra, edges with six equivalent S(1)Ba3Nd2Ga octahedra, faces with two equivalent S(3)Ba4Nd2 octahedra, and faces with two equivalent S(2)Ba4NdGa octahedra. The corner-sharing octahedral tilt angles range from 31-66°. In the third S site, S(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Nd(1) atoms to form SBa4Nd2 octahedra that share corners with six equivalent S(3)Ba4Nd2 octahedra, corners with eight equivalent S(1)Ba3Nd2Ga octahedra, corners with eight equivalent S(2)Ba4NdGa octahedra, faces with four equivalent S(1)Ba3Nd2Ga octahedra, and faces with four equivalent S(2)Ba4NdGa octahedra. The corner-sharing octahedral tilt angles range from 0-66°.
Ba2NdGaS5 crystallizes in the orthorhombic Fmmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to two equivalent S(3), four equivalent S(1), and four equivalent S(2) atoms. Both Ba(1)-S(3) bond lengths are 3.41 Å. All Ba(1)-S(1) bond lengths are 3.50 Å. All Ba(1)-S(2) bond lengths are 3.44 Å. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms. Both Ba(2)-S(1) bond lengths are 3.04 Å. Both Ba(2)-S(3) bond lengths are 3.07 Å. All Ba(2)-S(2) bond lengths are 3.28 Å. Nd(1) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(3), and four equivalent S(1) atoms. Both Nd(1)-S(2) bond lengths are 2.84 Å. Both Nd(1)-S(3) bond lengths are 3.10 Å. All Nd(1)-S(1) bond lengths are 3.15 Å. Ga(1) is bonded in a tetrahedral geometry to two equivalent S(1) and two equivalent S(2) atoms. Both Ga(1)-S(1) bond lengths are 2.26 Å. Both Ga(1)-S(2) bond lengths are 2.28 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ba(2), two equivalent Ba(1), two equivalent Nd(1), and one Ga(1) atom to form distorted SBa3Nd2Ga octahedra that share corners with four equivalent S(1)Ba3Nd2Ga octahedra, corners with four equivalent S(3)Ba4Nd2 octahedra, corners with six equivalent S(2)Ba4NdGa octahedra, edges with two equivalent S(1)Ba3Nd2Ga octahedra, edges with six equivalent S(2)Ba4NdGa octahedra, faces with two equivalent S(1)Ba3Nd2Ga octahedra, and faces with two equivalent S(3)Ba4Nd2 octahedra. The corner-sharing octahedral tilt angles range from 31-64°. In the second S site, S(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Nd(1), and one Ga(1) atom to form distorted SBa4NdGa octahedra that share corners with four equivalent S(3)Ba4Nd2 octahedra, corners with four equivalent S(2)Ba4NdGa octahedra, corners with six equivalent S(1)Ba3Nd2Ga octahedra, edges with two equivalent S(2)Ba4NdGa octahedra, edges with six equivalent S(1)Ba3Nd2Ga octahedra, faces with two equivalent S(3)Ba4Nd2 octahedra, and faces with two equivalent S(2)Ba4NdGa octahedra. The corner-sharing octahedral tilt angles range from 31-66°. In the third S site, S(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Nd(1) atoms to form SBa4Nd2 octahedra that share corners with six equivalent S(3)Ba4Nd2 octahedra, corners with eight equivalent S(1)Ba3Nd2Ga octahedra, corners with eight equivalent S(2)Ba4NdGa octahedra, faces with four equivalent S(1)Ba3Nd2Ga octahedra, and faces with four equivalent S(2)Ba4NdGa octahedra. The corner-sharing octahedral tilt angles range from 0-66°.