CaMo6S8 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a distorted octahedral geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(3), and two equivalent S(4) atoms. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one S(4), two equivalent S(1), and two equivalent S(2) atoms. In the third Mo site, Mo(3) is bonded in a 4-coordinate geometry to one S(2), one S(3), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Ca(1), one Mo(1), and two equivalent Mo(2) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ca(1), one Mo(3), and two equivalent Mo(2) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Ca(1), one Mo(3), and two equivalent Mo(1) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mo(2), two equivalent Mo(1), and two equivalent Mo(3) atoms.
CaMo6S8 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a distorted octahedral geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. Both Ca(1)-S(1) bond lengths are 2.64 Å. Both Ca(1)-S(2) bond lengths are 2.73 Å. Both Ca(1)-S(3) bond lengths are 3.04 Å. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(3), and two equivalent S(4) atoms. The Mo(1)-S(1) bond length is 2.33 Å. Both Mo(1)-S(3) bond lengths are 2.45 Å. There is one shorter (2.35 Å) and one longer (2.53 Å) Mo(1)-S(4) bond length. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one S(4), two equivalent S(1), and two equivalent S(2) atoms. The Mo(2)-S(4) bond length is 2.63 Å. There is one shorter (2.42 Å) and one longer (2.48 Å) Mo(2)-S(1) bond length. There is one shorter (2.35 Å) and one longer (2.44 Å) Mo(2)-S(2) bond length. In the third Mo site, Mo(3) is bonded in a 4-coordinate geometry to one S(2), one S(3), and two equivalent S(4) atoms. The Mo(3)-S(2) bond length is 2.35 Å. The Mo(3)-S(3) bond length is 2.33 Å. There is one shorter (2.53 Å) and one longer (2.58 Å) Mo(3)-S(4) bond length. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Ca(1), one Mo(1), and two equivalent Mo(2) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ca(1), one Mo(3), and two equivalent Mo(2) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Ca(1), one Mo(3), and two equivalent Mo(1) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mo(2), two equivalent Mo(1), and two equivalent Mo(3) atoms.