Sc(FeSi)2 crystallizes in the orthorhombic Pma2 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 12-coordinate geometry to one Fe(2), two equivalent Fe(4), three equivalent Fe(1), one Si(2), two equivalent Si(3), two equivalent Si(4), and three equivalent Si(1) atoms. In the second Sc site, Sc(2) is bonded in a 12-coordinate geometry to one Fe(1), two equivalent Fe(3), three equivalent Fe(2), one Si(1), two equivalent Si(3), two equivalent Si(4), and three equivalent Si(2) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 9-coordinate geometry to one Sc(2), three equivalent Sc(1), one Si(1), two equivalent Si(3), and two equivalent Si(4) atoms. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to one Sc(1), three equivalent Sc(2), one Si(2), two equivalent Si(3), and two equivalent Si(4) atoms. In the third Fe site, Fe(3) is bonded in a 9-coordinate geometry to two equivalent Sc(2), two equivalent Fe(3), one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. In the fourth Fe site, Fe(4) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Fe(4), one Si(4), two equivalent Si(1), and two equivalent Si(2) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Sc(2), three equivalent Sc(1), one Fe(1), two equivalent Fe(3), and two equivalent Fe(4) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Sc(1), three equivalent Sc(2), one Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms. In the third Si site, Si(3) is bonded in a 11-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), one Fe(3), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Si(3) atoms. In the fourth Si site, Si(4) is bonded in a 11-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), one Fe(4), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Si(4) atoms.
Sc(FeSi)2 crystallizes in the orthorhombic Pma2 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 12-coordinate geometry to one Fe(2), two equivalent Fe(4), three equivalent Fe(1), one Si(2), two equivalent Si(3), two equivalent Si(4), and three equivalent Si(1) atoms. The Sc(1)-Fe(2) bond length is 2.80 Å. Both Sc(1)-Fe(4) bond lengths are 2.90 Å. There are two shorter (2.73 Å) and one longer (2.95 Å) Sc(1)-Fe(1) bond length. The Sc(1)-Si(2) bond length is 2.69 Å. Both Sc(1)-Si(3) bond lengths are 2.76 Å. Both Sc(1)-Si(4) bond lengths are 3.09 Å. All Sc(1)-Si(1) bond lengths are 2.80 Å. In the second Sc site, Sc(2) is bonded in a 12-coordinate geometry to one Fe(1), two equivalent Fe(3), three equivalent Fe(2), one Si(1), two equivalent Si(3), two equivalent Si(4), and three equivalent Si(2) atoms. The Sc(2)-Fe(1) bond length is 2.80 Å. Both Sc(2)-Fe(3) bond lengths are 2.90 Å. There are two shorter (2.73 Å) and one longer (2.96 Å) Sc(2)-Fe(2) bond length. The Sc(2)-Si(1) bond length is 2.70 Å. Both Sc(2)-Si(3) bond lengths are 3.09 Å. Both Sc(2)-Si(4) bond lengths are 2.77 Å. There are two shorter (2.81 Å) and one longer (2.84 Å) Sc(2)-Si(2) bond length. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 9-coordinate geometry to one Sc(2), three equivalent Sc(1), one Si(1), two equivalent Si(3), and two equivalent Si(4) atoms. The Fe(1)-Si(1) bond length is 2.26 Å. Both Fe(1)-Si(3) bond lengths are 2.43 Å. Both Fe(1)-Si(4) bond lengths are 2.27 Å. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to one Sc(1), three equivalent Sc(2), one Si(2), two equivalent Si(3), and two equivalent Si(4) atoms. The Fe(2)-Si(2) bond length is 2.26 Å. Both Fe(2)-Si(3) bond lengths are 2.27 Å. Both Fe(2)-Si(4) bond lengths are 2.43 Å. In the third Fe site, Fe(3) is bonded in a 9-coordinate geometry to two equivalent Sc(2), two equivalent Fe(3), one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. Both Fe(3)-Fe(3) bond lengths are 2.48 Å. The Fe(3)-Si(3) bond length is 2.48 Å. Both Fe(3)-Si(1) bond lengths are 2.39 Å. Both Fe(3)-Si(2) bond lengths are 2.45 Å. In the fourth Fe site, Fe(4) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Fe(4), one Si(4), two equivalent Si(1), and two equivalent Si(2) atoms. Both Fe(4)-Fe(4) bond lengths are 2.48 Å. The Fe(4)-Si(4) bond length is 2.47 Å. Both Fe(4)-Si(1) bond lengths are 2.47 Å. Both Fe(4)-Si(2) bond lengths are 2.41 Å. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Sc(2), three equivalent Sc(1), one Fe(1), two equivalent Fe(3), and two equivalent Fe(4) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Sc(1), three equivalent Sc(2), one Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms. In the third Si site, Si(3) is bonded in a 11-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), one Fe(3), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Si(3) atoms. Both Si(3)-Si(3) bond lengths are 2.48 Å. In the fourth Si site, Si(4) is bonded in a 11-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), one Fe(4), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Si(4) atoms. Both Si(4)-Si(4) bond lengths are 2.48 Å.