Zr6FeS2 crystallizes in the orthorhombic Pnnm space group. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to one Fe(1), one S(1), and one S(2) atom. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent S(1), and two equivalent S(2) atoms. In the third Zr site, Zr(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe(1) and one S(1) atom. In the fourth Zr site, Zr(4) is bonded in a 4-coordinate geometry to two equivalent Fe(1) and two equivalent S(2) atoms. In the fifth Zr site, Zr(5) is bonded to two equivalent Fe(1), one S(2), and two equivalent S(1) atoms to form distorted edge-sharing ZrFe2S3 trigonal bipyramids. In the sixth Zr site, Zr(6) is bonded in a 3-coordinate geometry to one Fe(1), one S(2), and two equivalent S(1) atoms. Fe(1) is bonded in a 9-coordinate geometry to one Zr(1), one Zr(2), one Zr(6), two equivalent Zr(3), two equivalent Zr(4), and two equivalent Zr(5) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 7-coordinate geometry to one Zr(1), one Zr(5), one Zr(6), two equivalent Zr(2), and two equivalent Zr(4) atoms. In the second S site, S(1) is bonded in a 8-coordinate geometry to one Zr(1), one Zr(3), two equivalent Zr(2), two equivalent Zr(5), and two equivalent Zr(6) atoms.
Zr6FeS2 crystallizes in the orthorhombic Pnnm space group. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to one Fe(1), one S(1), and one S(2) atom. The Zr(1)-Fe(1) bond length is 3.01 Å. The Zr(1)-S(1) bond length is 2.88 Å. The Zr(1)-S(2) bond length is 2.79 Å. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent S(1), and two equivalent S(2) atoms. The Zr(2)-Fe(1) bond length is 3.15 Å. Both Zr(2)-S(1) bond lengths are 2.65 Å. Both Zr(2)-S(2) bond lengths are 2.65 Å. In the third Zr site, Zr(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe(1) and one S(1) atom. Both Zr(3)-Fe(1) bond lengths are 2.62 Å. The Zr(3)-S(1) bond length is 2.84 Å. In the fourth Zr site, Zr(4) is bonded in a 4-coordinate geometry to two equivalent Fe(1) and two equivalent S(2) atoms. Both Zr(4)-Fe(1) bond lengths are 2.69 Å. Both Zr(4)-S(2) bond lengths are 2.72 Å. In the fifth Zr site, Zr(5) is bonded to two equivalent Fe(1), one S(2), and two equivalent S(1) atoms to form distorted edge-sharing ZrFe2S3 trigonal bipyramids. Both Zr(5)-Fe(1) bond lengths are 2.64 Å. The Zr(5)-S(2) bond length is 2.68 Å. Both Zr(5)-S(1) bond lengths are 2.72 Å. In the sixth Zr site, Zr(6) is bonded in a 3-coordinate geometry to one Fe(1), one S(2), and two equivalent S(1) atoms. The Zr(6)-Fe(1) bond length is 3.16 Å. The Zr(6)-S(2) bond length is 2.66 Å. Both Zr(6)-S(1) bond lengths are 2.71 Å. Fe(1) is bonded in a 9-coordinate geometry to one Zr(1), one Zr(2), one Zr(6), two equivalent Zr(3), two equivalent Zr(4), and two equivalent Zr(5) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 7-coordinate geometry to one Zr(1), one Zr(5), one Zr(6), two equivalent Zr(2), and two equivalent Zr(4) atoms. In the second S site, S(1) is bonded in a 8-coordinate geometry to one Zr(1), one Zr(3), two equivalent Zr(2), two equivalent Zr(5), and two equivalent Zr(6) atoms.