Zr2S crystallizes in the orthorhombic Pnnm space group. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to two equivalent S(2) and two equivalent S(3) atoms. In the second Zr site, Zr(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(1) and two equivalent S(3) atoms. In the third Zr site, Zr(3) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(2) atoms. In the fourth Zr site, Zr(4) is bonded in a T-shaped geometry to one S(1), one S(2), and one S(3) atom. In the fifth Zr site, Zr(5) is bonded to one S(3), two equivalent S(1), and two equivalent S(2) atoms to form distorted ZrS5 trigonal bipyramids that share corners with four equivalent Zr(6)S4 trigonal pyramids, edges with two equivalent Zr(5)S5 trigonal bipyramids, and  a faceface with one Zr(6)S4 trigonal pyramid. In the sixth Zr site, Zr(6) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form distorted ZrS4 trigonal pyramids that share corners with four equivalent Zr(5)S5 trigonal bipyramids, corners with two equivalent Zr(6)S4 trigonal pyramids, and  a faceface with one Zr(5)S5 trigonal bipyramid. There are three inequivalent S sites. In the first S site, S(3) is bonded to one Zr(4), one Zr(5), one Zr(6), two equivalent Zr(1), and two equivalent Zr(2) atoms to form distorted edge-sharing SZr7 pentagonal bipyramids. In the second S site, S(1) is bonded in a 8-coordinate geometry to one Zr(3), one Zr(4), two equivalent Zr(2), two equivalent Zr(5), and two equivalent Zr(6) atoms. In the third S site, S(2) is bonded in a 8-coordinate geometry to one Zr(4), one Zr(6), two equivalent Zr(1), two equivalent Zr(3), and two equivalent Zr(5) atoms.
Zr2S crystallizes in the orthorhombic Pnnm space group. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to two equivalent S(2) and two equivalent S(3) atoms. Both Zr(1)-S(2) bond lengths are 2.67 Å. Both Zr(1)-S(3) bond lengths are 2.65 Å. In the second Zr site, Zr(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(1) and two equivalent S(3) atoms. Both Zr(2)-S(1) bond lengths are 2.66 Å. Both Zr(2)-S(3) bond lengths are 2.66 Å. In the third Zr site, Zr(3) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(2) atoms. The Zr(3)-S(1) bond length is 2.82 Å. Both Zr(3)-S(2) bond lengths are 2.66 Å. In the fourth Zr site, Zr(4) is bonded in a T-shaped geometry to one S(1), one S(2), and one S(3) atom. The Zr(4)-S(1) bond length is 2.83 Å. The Zr(4)-S(2) bond length is 2.76 Å. The Zr(4)-S(3) bond length is 2.73 Å. In the fifth Zr site, Zr(5) is bonded to one S(3), two equivalent S(1), and two equivalent S(2) atoms to form distorted ZrS5 trigonal bipyramids that share corners with four equivalent Zr(6)S4 trigonal pyramids, edges with two equivalent Zr(5)S5 trigonal bipyramids, and  a faceface with one Zr(6)S4 trigonal pyramid. The Zr(5)-S(3) bond length is 2.65 Å. Both Zr(5)-S(1) bond lengths are 2.70 Å. Both Zr(5)-S(2) bond lengths are 2.69 Å. In the sixth Zr site, Zr(6) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form distorted ZrS4 trigonal pyramids that share corners with four equivalent Zr(5)S5 trigonal bipyramids, corners with two equivalent Zr(6)S4 trigonal pyramids, and  a faceface with one Zr(5)S5 trigonal bipyramid. The Zr(6)-S(2) bond length is 2.87 Å. The Zr(6)-S(3) bond length is 2.63 Å. Both Zr(6)-S(1) bond lengths are 2.71 Å. There are three inequivalent S sites. In the first S site, S(3) is bonded to one Zr(4), one Zr(5), one Zr(6), two equivalent Zr(1), and two equivalent Zr(2) atoms to form distorted edge-sharing SZr7 pentagonal bipyramids. In the second S site, S(1) is bonded in a 8-coordinate geometry to one Zr(3), one Zr(4), two equivalent Zr(2), two equivalent Zr(5), and two equivalent Zr(6) atoms. In the third S site, S(2) is bonded in a 8-coordinate geometry to one Zr(4), one Zr(6), two equivalent Zr(1), two equivalent Zr(3), and two equivalent Zr(5) atoms.