Ba2MgYCu3S7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(3), two equivalent S(4), and four equivalent S(2) atoms. Mg(1) is bonded in a 10-coordinate geometry to two equivalent Cu(2), four equivalent S(1), and four equivalent S(4) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent S(1) and four equivalent S(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent S(2) and two equivalent S(3) atoms. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one Mg(1), one S(2), two equivalent S(1), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1), two equivalent Y(1), and two equivalent Cu(2) atoms. In the second S site, S(2) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted face, corner, and edge-sharing SBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third S site, S(3) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form a mixture of face, corner, and edge-sharing SBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the fourth S site, S(4) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Mg(1), two equivalent Y(1), and two equivalent Cu(2) atoms.
Ba2MgYCu3S7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(3), two equivalent S(4), and four equivalent S(2) atoms. Both Ba(1)-S(3) bond lengths are 3.27 Å. Both Ba(1)-S(4) bond lengths are 3.64 Å. All Ba(1)-S(2) bond lengths are 3.31 Å. Mg(1) is bonded in a 10-coordinate geometry to two equivalent Cu(2), four equivalent S(1), and four equivalent S(4) atoms. Both Mg(1)-Cu(2) bond lengths are 2.59 Å. All Mg(1)-S(1) bond lengths are 2.74 Å. All Mg(1)-S(4) bond lengths are 3.00 Å. Y(1) is bonded in a body-centered cubic geometry to four equivalent S(1) and four equivalent S(4) atoms. All Y(1)-S(1) bond lengths are 2.97 Å. All Y(1)-S(4) bond lengths are 2.78 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent S(2) and two equivalent S(3) atoms. Both Cu(1)-S(2) bond lengths are 2.22 Å. Both Cu(1)-S(3) bond lengths are 2.47 Å. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one Mg(1), one S(2), two equivalent S(1), and two equivalent S(4) atoms. The Cu(2)-S(2) bond length is 2.24 Å. Both Cu(2)-S(1) bond lengths are 2.38 Å. Both Cu(2)-S(4) bond lengths are 2.62 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1), two equivalent Y(1), and two equivalent Cu(2) atoms. In the second S site, S(2) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted face, corner, and edge-sharing SBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third S site, S(3) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form a mixture of face, corner, and edge-sharing SBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the fourth S site, S(4) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Mg(1), two equivalent Y(1), and two equivalent Cu(2) atoms.