Sc3Mo2Si3 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 5-coordinate geometry to one Mo(3), two equivalent Mo(1), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one Mo(1), one Mo(3), one Si(1), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 13-coordinate geometry to four equivalent Sc(1), four equivalent Sc(2), one Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(4) atoms. In the third Mo site, Mo(3) is bonded in a 11-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), one Si(3), two equivalent Si(1), and two equivalent Si(4) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Sc(2), one Mo(1), two equivalent Mo(2), and two equivalent Mo(3) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), one Mo(1), and two equivalent Mo(2) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), one Mo(3), and two equivalent Mo(1) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), one Mo(3), and two equivalent Mo(2) atoms.
Sc3Mo2Si3 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 5-coordinate geometry to one Mo(3), two equivalent Mo(1), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. The Sc(1)-Mo(3) bond length is 3.32 Å. Both Sc(1)-Mo(1) bond lengths are 3.35 Å. The Sc(1)-Si(3) bond length is 2.66 Å. Both Sc(1)-Si(2) bond lengths are 2.92 Å. There is one shorter (2.63 Å) and one longer (2.87 Å) Sc(1)-Si(4) bond length. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one Mo(1), one Mo(3), one Si(1), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. The Sc(2)-Mo(1) bond length is 3.09 Å. The Sc(2)-Mo(3) bond length is 3.15 Å. The Sc(2)-Si(1) bond length is 2.72 Å. The Sc(2)-Si(3) bond length is 2.70 Å. There is one shorter (2.72 Å) and one longer (2.76 Å) Sc(2)-Si(2) bond length. There is one shorter (2.71 Å) and one longer (2.76 Å) Sc(2)-Si(4) bond length. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 13-coordinate geometry to four equivalent Sc(1), four equivalent Sc(2), one Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. The Mo(1)-Si(1) bond length is 2.65 Å. Both Mo(1)-Si(2) bond lengths are 2.55 Å. Both Mo(1)-Si(3) bond lengths are 2.87 Å. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(4) atoms. The Mo(2)-Si(1) bond length is 2.56 Å. There is one shorter (2.60 Å) and one longer (2.73 Å) Mo(2)-Si(2) bond length. Both Mo(2)-Si(4) bond lengths are 2.87 Å. In the third Mo site, Mo(3) is bonded in a 11-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), one Si(3), two equivalent Si(1), and two equivalent Si(4) atoms. The Mo(3)-Si(3) bond length is 2.59 Å. Both Mo(3)-Si(1) bond lengths are 2.85 Å. Both Mo(3)-Si(4) bond lengths are 2.54 Å. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Sc(2), one Mo(1), two equivalent Mo(2), and two equivalent Mo(3) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), one Mo(1), and two equivalent Mo(2) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), one Mo(3), and two equivalent Mo(1) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), one Mo(3), and two equivalent Mo(2) atoms.