MoRe2Se4 crystallizes in the triclinic P1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 9-coordinate geometry to one Mo(2), one Re(1), one Re(3), one Re(4), one Se(1), one Se(2), one Se(5), one Se(6), and one Se(7) atom. In the second Mo site, Mo(2) is bonded in a 9-coordinate geometry to one Mo(1), one Re(1), one Re(2), one Re(4), one Se(2), one Se(3), one Se(4), one Se(6), and one Se(7) atom. There are four inequivalent Re sites. In the first Re site, Re(1) is bonded in a 7-coordinate geometry to one Mo(1), one Mo(2), one Se(1), one Se(3), one Se(4), one Se(5), and one Se(7) atom. In the second Re site, Re(2) is bonded in a 5-coordinate geometry to one Mo(2), one Re(4), one Se(2), one Se(3), one Se(4), one Se(5), and one Se(8) atom. In the third Re site, Re(3) is bonded in a 5-coordinate geometry to one Mo(1), one Re(4), one Se(1), one Se(3), one Se(5), one Se(6), and one Se(8) atom. In the fourth Re site, Re(4) is bonded in a 9-coordinate geometry to one Mo(1), one Mo(2), one Re(2), one Re(3), one Se(1), one Se(2), one Se(4), one Se(6), and one Se(8) atom. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to one Mo(1), one Re(1), one Re(3), and one Re(4) atom. In the second Se site, Se(2) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Re(2), and one Re(4) atom. In the third Se site, Se(3) is bonded in a distorted rectangular see-saw-like geometry to one Mo(2), one Re(1), one Re(2), and one Re(3) atom. In the fourth Se site, Se(4) is bonded in a rectangular see-saw-like geometry to one Mo(2), one Re(1), one Re(2), and one Re(4) atom. In the fifth Se site, Se(5) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Re(1), one Re(2), and one Re(3) atom. In the sixth Se site, Se(6) is bonded in a rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Re(3), and one Re(4) atom. In the seventh Se site, Se(7) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), and one Re(1) atom. In the eighth Se site, Se(8) is bonded in a 3-coordinate geometry to one Re(2), one Re(3), and one Re(4) atom.
MoRe2Se4 crystallizes in the triclinic P1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 9-coordinate geometry to one Mo(2), one Re(1), one Re(3), one Re(4), one Se(1), one Se(2), one Se(5), one Se(6), and one Se(7) atom. The Mo(1)-Mo(2) bond length is 2.62 Å. The Mo(1)-Re(1) bond length is 2.62 Å. The Mo(1)-Re(3) bond length is 2.67 Å. The Mo(1)-Re(4) bond length is 2.67 Å. The Mo(1)-Se(1) bond length is 2.56 Å. The Mo(1)-Se(2) bond length is 2.64 Å. The Mo(1)-Se(5) bond length is 2.68 Å. The Mo(1)-Se(6) bond length is 2.55 Å. The Mo(1)-Se(7) bond length is 2.54 Å. In the second Mo site, Mo(2) is bonded in a 9-coordinate geometry to one Mo(1), one Re(1), one Re(2), one Re(4), one Se(2), one Se(3), one Se(4), one Se(6), and one Se(7) atom. The Mo(2)-Re(1) bond length is 2.62 Å. The Mo(2)-Re(2) bond length is 2.67 Å. The Mo(2)-Re(4) bond length is 2.67 Å. The Mo(2)-Se(2) bond length is 2.56 Å. The Mo(2)-Se(3) bond length is 2.67 Å. The Mo(2)-Se(4) bond length is 2.56 Å. The Mo(2)-Se(6) bond length is 2.66 Å. The Mo(2)-Se(7) bond length is 2.54 Å. There are four inequivalent Re sites. In the first Re site, Re(1) is bonded in a 7-coordinate geometry to one Mo(1), one Mo(2), one Se(1), one Se(3), one Se(4), one Se(5), and one Se(7) atom. The Re(1)-Se(1) bond length is 2.62 Å. The Re(1)-Se(3) bond length is 2.54 Å. The Re(1)-Se(4) bond length is 2.65 Å. The Re(1)-Se(5) bond length is 2.52 Å. The Re(1)-Se(7) bond length is 2.51 Å. In the second Re site, Re(2) is bonded in a 5-coordinate geometry to one Mo(2), one Re(4), one Se(2), one Se(3), one Se(4), one Se(5), and one Se(8) atom. The Re(2)-Re(4) bond length is 2.63 Å. The Re(2)-Se(2) bond length is 2.67 Å. The Re(2)-Se(3) bond length is 2.55 Å. The Re(2)-Se(4) bond length is 2.54 Å. The Re(2)-Se(5) bond length is 2.61 Å. The Re(2)-Se(8) bond length is 2.52 Å. In the third Re site, Re(3) is bonded in a 5-coordinate geometry to one Mo(1), one Re(4), one Se(1), one Se(3), one Se(5), one Se(6), and one Se(8) atom. The Re(3)-Re(4) bond length is 2.63 Å. The Re(3)-Se(1) bond length is 2.54 Å. The Re(3)-Se(3) bond length is 2.69 Å. The Re(3)-Se(5) bond length is 2.53 Å. The Re(3)-Se(6) bond length is 2.59 Å. The Re(3)-Se(8) bond length is 2.52 Å. In the fourth Re site, Re(4) is bonded in a 9-coordinate geometry to one Mo(1), one Mo(2), one Re(2), one Re(3), one Se(1), one Se(2), one Se(4), one Se(6), and one Se(8) atom. The Re(4)-Se(1) bond length is 2.65 Å. The Re(4)-Se(2) bond length is 2.55 Å. The Re(4)-Se(4) bond length is 2.61 Å. The Re(4)-Se(6) bond length is 2.52 Å. The Re(4)-Se(8) bond length is 2.52 Å. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to one Mo(1), one Re(1), one Re(3), and one Re(4) atom. In the second Se site, Se(2) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Re(2), and one Re(4) atom. In the third Se site, Se(3) is bonded in a distorted rectangular see-saw-like geometry to one Mo(2), one Re(1), one Re(2), and one Re(3) atom. In the fourth Se site, Se(4) is bonded in a rectangular see-saw-like geometry to one Mo(2), one Re(1), one Re(2), and one Re(4) atom. In the fifth Se site, Se(5) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Re(1), one Re(2), and one Re(3) atom. In the sixth Se site, Se(6) is bonded in a rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Re(3), and one Re(4) atom. In the seventh Se site, Se(7) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), and one Re(1) atom. In the eighth Se site, Se(8) is bonded in a 3-coordinate geometry to one Re(2), one Re(3), and one Re(4) atom.