Ba2PrGaS5 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(1), four equivalent S(2), and four equivalent S(3) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), and four equivalent S(3) atoms. Pr(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms. Ga(1) is bonded in a tetrahedral geometry to two equivalent S(2) and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Pr(1) atoms to form SBa4Pr2 octahedra that share corners with six equivalent S(1)Ba4Pr2 octahedra, corners with eight equivalent S(2)Ba3Pr2Ga octahedra, corners with eight equivalent S(3)Ba4PrGa octahedra, faces with four equivalent S(2)Ba3Pr2Ga octahedra, and faces with four equivalent S(3)Ba4PrGa octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second S site, S(2) is bonded to one Ba(2), two equivalent Ba(1), two equivalent Pr(1), and one Ga(1) atom to form distorted SBa3Pr2Ga octahedra that share corners with four equivalent S(2)Ba3Pr2Ga octahedra, corners with four equivalent S(1)Ba4Pr2 octahedra, corners with six equivalent S(3)Ba4PrGa octahedra, edges with two equivalent S(2)Ba3Pr2Ga octahedra, edges with six equivalent S(3)Ba4PrGa octahedra, faces with two equivalent S(2)Ba3Pr2Ga octahedra, and faces with two equivalent S(1)Ba4Pr2 octahedra. The corner-sharing octahedral tilt angles range from 31-64°. In the third S site, S(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Pr(1), and one Ga(1) atom to form distorted SBa4PrGa octahedra that share corners with four equivalent S(1)Ba4Pr2 octahedra, corners with four equivalent S(3)Ba4PrGa octahedra, corners with six equivalent S(2)Ba3Pr2Ga octahedra, edges with two equivalent S(3)Ba4PrGa octahedra, edges with six equivalent S(2)Ba3Pr2Ga octahedra, faces with two equivalent S(1)Ba4Pr2 octahedra, and faces with two equivalent S(3)Ba4PrGa octahedra. The corner-sharing octahedral tilt angles range from 31-66°.
Ba2PrGaS5 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(1), four equivalent S(2), and four equivalent S(3) atoms. Both Ba(1)-S(1) bond lengths are 3.42 Å. All Ba(1)-S(2) bond lengths are 3.51 Å. All Ba(1)-S(3) 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(2), and four equivalent S(3) atoms. Both Ba(2)-S(1) bond lengths are 3.08 Å. Both Ba(2)-S(2) bond lengths are 3.05 Å. All Ba(2)-S(3) bond lengths are 3.28 Å. Pr(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms. Both Pr(1)-S(1) bond lengths are 3.10 Å. Both Pr(1)-S(3) bond lengths are 2.86 Å. All Pr(1)-S(2) bond lengths are 3.16 Å. Ga(1) is bonded in a tetrahedral geometry to two equivalent S(2) and two equivalent S(3) atoms. Both Ga(1)-S(2) bond lengths are 2.26 Å. Both Ga(1)-S(3) bond lengths are 2.28 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Pr(1) atoms to form SBa4Pr2 octahedra that share corners with six equivalent S(1)Ba4Pr2 octahedra, corners with eight equivalent S(2)Ba3Pr2Ga octahedra, corners with eight equivalent S(3)Ba4PrGa octahedra, faces with four equivalent S(2)Ba3Pr2Ga octahedra, and faces with four equivalent S(3)Ba4PrGa octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second S site, S(2) is bonded to one Ba(2), two equivalent Ba(1), two equivalent Pr(1), and one Ga(1) atom to form distorted SBa3Pr2Ga octahedra that share corners with four equivalent S(2)Ba3Pr2Ga octahedra, corners with four equivalent S(1)Ba4Pr2 octahedra, corners with six equivalent S(3)Ba4PrGa octahedra, edges with two equivalent S(2)Ba3Pr2Ga octahedra, edges with six equivalent S(3)Ba4PrGa octahedra, faces with two equivalent S(2)Ba3Pr2Ga octahedra, and faces with two equivalent S(1)Ba4Pr2 octahedra. The corner-sharing octahedral tilt angles range from 31-64°. In the third S site, S(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Pr(1), and one Ga(1) atom to form distorted SBa4PrGa octahedra that share corners with four equivalent S(1)Ba4Pr2 octahedra, corners with four equivalent S(3)Ba4PrGa octahedra, corners with six equivalent S(2)Ba3Pr2Ga octahedra, edges with two equivalent S(3)Ba4PrGa octahedra, edges with six equivalent S(2)Ba3Pr2Ga octahedra, faces with two equivalent S(1)Ba4Pr2 octahedra, and faces with two equivalent S(3)Ba4PrGa octahedra. The corner-sharing octahedral tilt angles range from 31-66°.