Rb3FeS3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(2), and two equivalent S(3) atoms. In the second Rb site, Rb(2) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(2), and two equivalent S(3) atoms. In the third Rb site, Rb(3) is bonded in a 8-coordinate geometry to one Fe(1), two equivalent S(1), two equivalent S(3), and three equivalent S(2) atoms. Fe(1) is bonded to one Rb(3), one S(2), one S(3), and two equivalent S(1) atoms to form edge-sharing FeRbS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Rb(1), one Rb(2), two equivalent Rb(3), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a 1-coordinate geometry to two equivalent Rb(1), two equivalent Rb(2), three equivalent Rb(3), and one Fe(1) atom. In the third S site, S(3) is bonded in a 1-coordinate geometry to two equivalent Rb(1), two equivalent Rb(2), two equivalent Rb(3), and one Fe(1) atom.
Rb3FeS3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(2), and two equivalent S(3) atoms. The Rb(1)-S(1) bond length is 3.26 Å. Both Rb(1)-S(2) bond lengths are 3.35 Å. There is one shorter (3.32 Å) and one longer (3.66 Å) Rb(1)-S(3) bond length. In the second Rb site, Rb(2) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(2), and two equivalent S(3) atoms. The Rb(2)-S(1) bond length is 3.53 Å. There is one shorter (3.32 Å) and one longer (3.35 Å) Rb(2)-S(2) bond length. There is one shorter (3.23 Å) and one longer (3.36 Å) Rb(2)-S(3) bond length. In the third Rb site, Rb(3) is bonded in a 8-coordinate geometry to one Fe(1), two equivalent S(1), two equivalent S(3), and three equivalent S(2) atoms. The Rb(3)-Fe(1) bond length is 3.50 Å. There is one shorter (3.30 Å) and one longer (3.41 Å) Rb(3)-S(1) bond length. There is one shorter (3.36 Å) and one longer (3.58 Å) Rb(3)-S(3) bond length. There are a spread of Rb(3)-S(2) bond distances ranging from 3.54-3.92 Å. Fe(1) is bonded to one Rb(3), one S(2), one S(3), and two equivalent S(1) atoms to form edge-sharing FeRbS4 tetrahedra. The Fe(1)-S(2) bond length is 2.24 Å. The Fe(1)-S(3) bond length is 2.26 Å. There is one shorter (2.33 Å) and one longer (2.36 Å) Fe(1)-S(1) bond length. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Rb(1), one Rb(2), two equivalent Rb(3), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a 1-coordinate geometry to two equivalent Rb(1), two equivalent Rb(2), three equivalent Rb(3), and one Fe(1) atom. In the third S site, S(3) is bonded in a 1-coordinate geometry to two equivalent Rb(1), two equivalent Rb(2), two equivalent Rb(3), and one Fe(1) atom.