CsMo3Cl7 crystallizes in the trigonal P31c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to three equivalent Cl(2) and three equivalent Cl(6) atoms. In the second Cs site, Cs(2) is bonded in a 13-coordinate geometry to one Cl(4), three equivalent Cl(1), three equivalent Cl(2), three equivalent Cl(5), and three equivalent Cl(6) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Cl(1), one Cl(2), one Cl(4), and two equivalent Cl(5) atoms to form distorted edge-sharing MoCl5 square pyramids. In the second Mo site, Mo(2) is bonded to one Cl(3), one Cl(5), one Cl(6), and two equivalent Cl(1) atoms to form distorted edge-sharing MoCl5 square pyramids. There are six inequivalent Cl sites. In the first Cl site, Cl(5) is bonded in a 4-coordinate geometry to one Cs(2), one Mo(2), and two equivalent Mo(1) atoms. In the second Cl site, Cl(6) is bonded in a 3-coordinate geometry to one Cs(1), one Cs(2), and one Mo(2) atom. In the third Cl site, Cl(1) is bonded in a 4-coordinate geometry to one Cs(2), one Mo(1), and two equivalent Mo(2) atoms. In the fourth Cl site, Cl(2) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), and one Mo(1) atom. In the fifth Cl site, Cl(3) is bonded in a 3-coordinate geometry to three equivalent Mo(2) atoms. In the sixth Cl site, Cl(4) is bonded in a 3-coordinate geometry to one Cs(2) and three equivalent Mo(1) atoms.
CsMo3Cl7 crystallizes in the trigonal P31c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to three equivalent Cl(2) and three equivalent Cl(6) atoms. All Cs(1)-Cl(2) bond lengths are 3.50 Å. All Cs(1)-Cl(6) bond lengths are 3.52 Å. In the second Cs site, Cs(2) is bonded in a 13-coordinate geometry to one Cl(4), three equivalent Cl(1), three equivalent Cl(2), three equivalent Cl(5), and three equivalent Cl(6) atoms. The Cs(2)-Cl(4) bond length is 4.13 Å. All Cs(2)-Cl(1) bond lengths are 3.69 Å. All Cs(2)-Cl(2) bond lengths are 4.00 Å. All Cs(2)-Cl(5) bond lengths are 3.72 Å. All Cs(2)-Cl(6) bond lengths are 3.78 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Cl(1), one Cl(2), one Cl(4), and two equivalent Cl(5) atoms to form distorted edge-sharing MoCl5 square pyramids. The Mo(1)-Cl(1) bond length is 2.51 Å. The Mo(1)-Cl(2) bond length is 2.44 Å. The Mo(1)-Cl(4) bond length is 2.48 Å. There is one shorter (2.49 Å) and one longer (2.50 Å) Mo(1)-Cl(5) bond length. In the second Mo site, Mo(2) is bonded to one Cl(3), one Cl(5), one Cl(6), and two equivalent Cl(1) atoms to form distorted edge-sharing MoCl5 square pyramids. The Mo(2)-Cl(3) bond length is 2.48 Å. The Mo(2)-Cl(5) bond length is 2.51 Å. The Mo(2)-Cl(6) bond length is 2.44 Å. There is one shorter (2.49 Å) and one longer (2.50 Å) Mo(2)-Cl(1) bond length. There are six inequivalent Cl sites. In the first Cl site, Cl(5) is bonded in a 4-coordinate geometry to one Cs(2), one Mo(2), and two equivalent Mo(1) atoms. In the second Cl site, Cl(6) is bonded in a 3-coordinate geometry to one Cs(1), one Cs(2), and one Mo(2) atom. In the third Cl site, Cl(1) is bonded in a 4-coordinate geometry to one Cs(2), one Mo(1), and two equivalent Mo(2) atoms. In the fourth Cl site, Cl(2) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), and one Mo(1) atom. In the fifth Cl site, Cl(3) is bonded in a 3-coordinate geometry to three equivalent Mo(2) atoms. In the sixth Cl site, Cl(4) is bonded in a 3-coordinate geometry to one Cs(2) and three equivalent Mo(1) atoms.