CaMo6S8 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a body-centered cubic geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(2), one S(3), one S(4), and two equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the second Mo site, Mo(2) is bonded to one S(1), one S(2), one S(3), and two equivalent S(4) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the third Mo site, Mo(3) is bonded to one S(1), one S(2), one S(4), and two equivalent S(3) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Ca(1), one Mo(2), one Mo(3), and two equivalent Mo(1) atoms to form a mixture of distorted corner and edge-sharing SCaMo4 trigonal bipyramids. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ca(1), one Mo(1), one Mo(2), and one Mo(3) atom. In the third S site, S(3) is bonded to one Ca(1), one Mo(1), one Mo(2), and two equivalent Mo(3) atoms to form a mixture of distorted corner and edge-sharing SCaMo4 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Ca(1), one Mo(1), one Mo(3), and two equivalent Mo(2) atoms to form a mixture of distorted corner and edge-sharing SCaMo4 trigonal bipyramids.
CaMo6S8 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a body-centered cubic geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Both Ca(1)-S(1) bond lengths are 3.07 Å. Both Ca(1)-S(2) bond lengths are 2.74 Å. Both Ca(1)-S(3) bond lengths are 3.10 Å. Both Ca(1)-S(4) bond lengths are 3.15 Å. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(2), one S(3), one S(4), and two equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(1)-S(2) bond length is 2.39 Å. The Mo(1)-S(3) bond length is 2.43 Å. The Mo(1)-S(4) bond length is 2.44 Å. There is one shorter (2.50 Å) and one longer (2.59 Å) Mo(1)-S(1) bond length. In the second Mo site, Mo(2) is bonded to one S(1), one S(2), one S(3), and two equivalent S(4) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(2)-S(1) bond length is 2.47 Å. The Mo(2)-S(2) bond length is 2.43 Å. The Mo(2)-S(3) bond length is 2.49 Å. There is one shorter (2.54 Å) and one longer (2.61 Å) Mo(2)-S(4) bond length. In the third Mo site, Mo(3) is bonded to one S(1), one S(2), one S(4), and two equivalent S(3) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(3)-S(1) bond length is 2.46 Å. The Mo(3)-S(2) bond length is 2.38 Å. The Mo(3)-S(4) bond length is 2.44 Å. There is one shorter (2.51 Å) and one longer (2.60 Å) Mo(3)-S(3) bond length. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Ca(1), one Mo(2), one Mo(3), and two equivalent Mo(1) atoms to form a mixture of distorted corner and edge-sharing SCaMo4 trigonal bipyramids. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ca(1), one Mo(1), one Mo(2), and one Mo(3) atom. In the third S site, S(3) is bonded to one Ca(1), one Mo(1), one Mo(2), and two equivalent Mo(3) atoms to form a mixture of distorted corner and edge-sharing SCaMo4 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Ca(1), one Mo(1), one Mo(3), and two equivalent Mo(2) atoms to form a mixture of distorted corner and edge-sharing SCaMo4 trigonal bipyramids.