CuFe2S3 crystallizes in the triclinic P1 space group. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one S(1), one S(10), one S(11), one S(2), one S(3), and one S(8) atom. In the second Fe site, Fe(2) is bonded in a distorted octahedral geometry to one S(1), one S(10), one S(11), one S(2), one S(3), and one S(8) atom. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one S(10), one S(11), one S(4), one S(5), and one S(8) atom. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one S(10), one S(11), one S(5), one S(6), and one S(8) atom. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one S(10), one S(11), one S(4), one S(6), and one S(8) atom. In the sixth Fe site, Fe(6) is bonded in a 5-coordinate geometry to one S(12), one S(4), one S(5), one S(7), and one S(9) atom. In the seventh Fe site, Fe(7) is bonded in a 5-coordinate geometry to one S(12), one S(5), one S(6), one S(7), and one S(9) atom. In the eighth Fe site, Fe(8) is bonded in a 5-coordinate geometry to one S(12), one S(4), one S(6), one S(7), and one S(9) atom. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one S(1), one S(12), one S(2), one S(3), one S(7), and one S(9) atom. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one S(1), one S(12), one S(2), one S(3), one S(7), and one S(9) atom. In the third Cu site, Cu(3) is bonded in a 6-coordinate geometry to one S(1), one S(12), one S(2), one S(3), one S(7), and one S(9) atom. In the fourth Cu site, Cu(4) is bonded in a 6-coordinate geometry to one S(1), one S(10), one S(11), one S(2), one S(3), and one S(8) atom. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Cu(1), one Cu(2), one Cu(3), and one Cu(4) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Cu(1), one Cu(2), one Cu(3), and one Cu(4) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Cu(1), one Cu(2), one Cu(3), and one Cu(4) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Fe(3), one Fe(5), one Fe(6), and one Fe(8) atom. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Fe(3), one Fe(4), one Fe(6), and one Fe(7) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Fe(4), one Fe(5), one Fe(7), and one Fe(8) atom. In the seventh S site, S(7) is bonded in a 6-coordinate geometry to one Fe(6), one Fe(7), one Fe(8), one Cu(1), one Cu(2), and one Cu(3) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one Fe(4), one Fe(5), and one Cu(4) atom. In the ninth S site, S(9) is bonded in a 6-coordinate geometry to one Fe(6), one Fe(7), one Fe(8), one Cu(1), one Cu(2), and one Cu(3) atom. In the tenth S site, S(10) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one Fe(4), one Fe(5), and one Cu(4) atom. In the eleventh S site, S(11) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one Fe(4), one Fe(5), and one Cu(4) atom. In the twelfth S site, S(12) is bonded in a 6-coordinate geometry to one Fe(6), one Fe(7), one Fe(8), one Cu(1), one Cu(2), and one Cu(3) atom.
CuFe2S3 crystallizes in the triclinic P1 space group. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one S(1), one S(10), one S(11), one S(2), one S(3), and one S(8) atom. The Fe(1)-S(1) bond length is 2.48 Å. The Fe(1)-S(10) bond length is 2.39 Å. The Fe(1)-S(11) bond length is 2.51 Å. The Fe(1)-S(2) bond length is 2.38 Å. The Fe(1)-S(3) bond length is 2.23 Å. The Fe(1)-S(8) bond length is 2.62 Å. In the second Fe site, Fe(2) is bonded in a distorted octahedral geometry to one S(1), one S(10), one S(11), one S(2), one S(3), and one S(8) atom. The Fe(2)-S(1) bond length is 2.25 Å. The Fe(2)-S(10) bond length is 2.38 Å. The Fe(2)-S(11) bond length is 2.44 Å. The Fe(2)-S(2) bond length is 2.48 Å. The Fe(2)-S(3) bond length is 2.32 Å. The Fe(2)-S(8) bond length is 2.67 Å. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one S(10), one S(11), one S(4), one S(5), and one S(8) atom. The Fe(3)-S(10) bond length is 2.13 Å. The Fe(3)-S(11) bond length is 2.39 Å. The Fe(3)-S(4) bond length is 2.24 Å. The Fe(3)-S(5) bond length is 2.23 Å. The Fe(3)-S(8) bond length is 2.40 Å. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one S(10), one S(11), one S(5), one S(6), and one S(8) atom. The Fe(4)-S(10) bond length is 2.13 Å. The Fe(4)-S(11) bond length is 2.34 Å. The Fe(4)-S(5) bond length is 2.23 Å. The Fe(4)-S(6) bond length is 2.22 Å. The Fe(4)-S(8) bond length is 2.36 Å. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one S(10), one S(11), one S(4), one S(6), and one S(8) atom. The Fe(5)-S(10) bond length is 2.14 Å. The Fe(5)-S(11) bond length is 2.35 Å. The Fe(5)-S(4) bond length is 2.22 Å. The Fe(5)-S(6) bond length is 2.23 Å. The Fe(5)-S(8) bond length is 2.35 Å. In the sixth Fe site, Fe(6) is bonded in a 5-coordinate geometry to one S(12), one S(4), one S(5), one S(7), and one S(9) atom. The Fe(6)-S(12) bond length is 2.35 Å. The Fe(6)-S(4) bond length is 2.23 Å. The Fe(6)-S(5) bond length is 2.22 Å. The Fe(6)-S(7) bond length is 2.36 Å. The Fe(6)-S(9) bond length is 2.12 Å. In the seventh Fe site, Fe(7) is bonded in a 5-coordinate geometry to one S(12), one S(5), one S(6), one S(7), and one S(9) atom. The Fe(7)-S(12) bond length is 2.38 Å. The Fe(7)-S(5) bond length is 2.23 Å. The Fe(7)-S(6) bond length is 2.22 Å. The Fe(7)-S(7) bond length is 2.35 Å. The Fe(7)-S(9) bond length is 2.13 Å. In the eighth Fe site, Fe(8) is bonded in a 5-coordinate geometry to one S(12), one S(4), one S(6), one S(7), and one S(9) atom. The Fe(8)-S(12) bond length is 2.35 Å. The Fe(8)-S(4) bond length is 2.22 Å. The Fe(8)-S(6) bond length is 2.24 Å. The Fe(8)-S(7) bond length is 2.39 Å. The Fe(8)-S(9) bond length is 2.13 Å. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one S(1), one S(12), one S(2), one S(3), one S(7), and one S(9) atom. The Cu(1)-S(1) bond length is 2.52 Å. The Cu(1)-S(12) bond length is 2.54 Å. The Cu(1)-S(2) bond length is 2.34 Å. The Cu(1)-S(3) bond length is 2.71 Å. The Cu(1)-S(7) bond length is 2.79 Å. The Cu(1)-S(9) bond length is 2.45 Å. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one S(1), one S(12), one S(2), one S(3), one S(7), and one S(9) atom. The Cu(2)-S(1) bond length is 2.67 Å. The Cu(2)-S(12) bond length is 2.44 Å. The Cu(2)-S(2) bond length is 2.50 Å. The Cu(2)-S(3) bond length is 2.31 Å. The Cu(2)-S(7) bond length is 2.73 Å. The Cu(2)-S(9) bond length is 2.47 Å. In the third Cu site, Cu(3) is bonded in a 6-coordinate geometry to one S(1), one S(12), one S(2), one S(3), one S(7), and one S(9) atom. The Cu(3)-S(1) bond length is 2.31 Å. The Cu(3)-S(12) bond length is 2.47 Å. The Cu(3)-S(2) bond length is 2.74 Å. The Cu(3)-S(3) bond length is 2.44 Å. The Cu(3)-S(7) bond length is 2.64 Å. The Cu(3)-S(9) bond length is 2.48 Å. In the fourth Cu site, Cu(4) is bonded in a 6-coordinate geometry to one S(1), one S(10), one S(11), one S(2), one S(3), and one S(8) atom. The Cu(4)-S(1) bond length is 2.37 Å. The Cu(4)-S(10) bond length is 2.43 Å. The Cu(4)-S(11) bond length is 2.48 Å. The Cu(4)-S(2) bond length is 2.24 Å. The Cu(4)-S(3) bond length is 2.70 Å. The Cu(4)-S(8) bond length is 2.75 Å. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Cu(1), one Cu(2), one Cu(3), and one Cu(4) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Cu(1), one Cu(2), one Cu(3), and one Cu(4) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Cu(1), one Cu(2), one Cu(3), and one Cu(4) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Fe(3), one Fe(5), one Fe(6), and one Fe(8) atom. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Fe(3), one Fe(4), one Fe(6), and one Fe(7) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Fe(4), one Fe(5), one Fe(7), and one Fe(8) atom. In the seventh S site, S(7) is bonded in a 6-coordinate geometry to one Fe(6), one Fe(7), one Fe(8), one Cu(1), one Cu(2), and one Cu(3) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one Fe(4), one Fe(5), and one Cu(4) atom. In the ninth S site, S(9) is bonded in a 6-coordinate geometry to one Fe(6), one Fe(7), one Fe(8), one Cu(1), one Cu(2), and one Cu(3) atom. In the tenth S site, S(10) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one Fe(4), one Fe(5), and one Cu(4) atom. In the eleventh S site, S(11) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one Fe(4), one Fe(5), and one Cu(4) atom. In the twelfth S site, S(12) is bonded in a 6-coordinate geometry to one Fe(6), one Fe(7), one Fe(8), one Cu(1), one Cu(2), and one Cu(3) atom.