Sc3HfSi8 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Pmm2 space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 10-coordinate geometry to two equivalent Si(1), two equivalent Si(6), two equivalent Si(8), and four equivalent Si(4) atoms. In the second Sc site, Sc(2) is bonded in a 10-coordinate geometry to two equivalent Si(4), two equivalent Si(5), two equivalent Si(7), and four equivalent Si(1) atoms. In the third Sc site, Sc(3) is bonded in a 10-coordinate geometry to two equivalent Si(3), two equivalent Si(6), two equivalent Si(8), and four equivalent Si(2) atoms. Hf(1) is bonded in a 10-coordinate geometry to two equivalent Si(2), two equivalent Si(5), two equivalent Si(7), and four equivalent Si(3) atoms. There are eight inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), and two equivalent Si(4) atoms. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to four equivalent Sc(3), two equivalent Hf(1), and two equivalent Si(3) atoms. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to two equivalent Sc(3), four equivalent Hf(1), and two equivalent Si(2) atoms. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to two equivalent Sc(2), four equivalent Sc(1), and two equivalent Si(1) atoms. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to two equivalent Sc(2), two equivalent Hf(1), and four equivalent Si(7) atoms. In the sixth Si site, Si(6) is bonded in a 8-coordinate geometry to two equivalent Sc(1), two equivalent Sc(3), and four equivalent Si(8) atoms. In the seventh Si site, Si(7) is bonded in a 8-coordinate geometry to two equivalent Sc(2), two equivalent Hf(1), and four equivalent Si(5) atoms. In the eighth Si site, Si(8) is bonded in a 8-coordinate geometry to two equivalent Sc(1), two equivalent Sc(3), and four equivalent Si(6) atoms.
Sc3HfSi8 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Pmm2 space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 10-coordinate geometry to two equivalent Si(1), two equivalent Si(6), two equivalent Si(8), and four equivalent Si(4) atoms. Both Sc(1)-Si(1) bond lengths are 2.92 Å. Both Sc(1)-Si(6) bond lengths are 2.84 Å. Both Sc(1)-Si(8) bond lengths are 2.84 Å. All Sc(1)-Si(4) bond lengths are 2.72 Å. In the second Sc site, Sc(2) is bonded in a 10-coordinate geometry to two equivalent Si(4), two equivalent Si(5), two equivalent Si(7), and four equivalent Si(1) atoms. Both Sc(2)-Si(4) bond lengths are 2.95 Å. Both Sc(2)-Si(5) bond lengths are 2.83 Å. Both Sc(2)-Si(7) bond lengths are 2.84 Å. All Sc(2)-Si(1) bond lengths are 2.73 Å. In the third Sc site, Sc(3) is bonded in a 10-coordinate geometry to two equivalent Si(3), two equivalent Si(6), two equivalent Si(8), and four equivalent Si(2) atoms. Both Sc(3)-Si(3) bond lengths are 2.93 Å. Both Sc(3)-Si(6) bond lengths are 2.84 Å. Both Sc(3)-Si(8) bond lengths are 2.85 Å. All Sc(3)-Si(2) bond lengths are 2.71 Å. Hf(1) is bonded in a 10-coordinate geometry to two equivalent Si(2), two equivalent Si(5), two equivalent Si(7), and four equivalent Si(3) atoms. Both Hf(1)-Si(2) bond lengths are 2.98 Å. Both Hf(1)-Si(5) bond lengths are 2.82 Å. Both Hf(1)-Si(7) bond lengths are 2.81 Å. All Hf(1)-Si(3) bond lengths are 2.72 Å. There are eight inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), and two equivalent Si(4) atoms. Both Si(1)-Si(4) bond lengths are 2.38 Å. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to four equivalent Sc(3), two equivalent Hf(1), and two equivalent Si(3) atoms. Both Si(2)-Si(3) bond lengths are 2.42 Å. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to two equivalent Sc(3), four equivalent Hf(1), and two equivalent Si(2) atoms. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to two equivalent Sc(2), four equivalent Sc(1), and two equivalent Si(1) atoms. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to two equivalent Sc(2), two equivalent Hf(1), and four equivalent Si(7) atoms. All Si(5)-Si(7) bond lengths are 2.62 Å. In the sixth Si site, Si(6) is bonded in a 8-coordinate geometry to two equivalent Sc(1), two equivalent Sc(3), and four equivalent Si(8) atoms. All Si(6)-Si(8) bond lengths are 2.62 Å. In the seventh Si site, Si(7) is bonded in a 8-coordinate geometry to two equivalent Sc(2), two equivalent Hf(1), and four equivalent Si(5) atoms. In the eighth Si site, Si(8) is bonded in a 8-coordinate geometry to two equivalent Sc(1), two equivalent Sc(3), and four equivalent Si(6) atoms.