YbSi3 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 12-coordinate geometry to four equivalent Si(2) and eight equivalent Si(1) atoms. In the second Yb site, Yb(2) is bonded in a 12-coordinate geometry to four equivalent Si(2) and eight equivalent Si(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Yb(1), two equivalent Yb(2), two equivalent Si(2), and three equivalent Si(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Yb(1), two equivalent Yb(2), one Si(2), and four equivalent Si(1) atoms.
YbSi3 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 12-coordinate geometry to four equivalent Si(2) and eight equivalent Si(1) atoms. All Yb(1)-Si(2) bond lengths are 3.08 Å. There are four shorter (3.10 Å) and four longer (3.28 Å) Yb(1)-Si(1) bond lengths. In the second Yb site, Yb(2) is bonded in a 12-coordinate geometry to four equivalent Si(2) and eight equivalent Si(1) atoms. All Yb(2)-Si(2) bond lengths are 3.07 Å. All Yb(2)-Si(1) bond lengths are 3.07 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Yb(1), two equivalent Yb(2), two equivalent Si(2), and three equivalent Si(1) atoms. Both Si(1)-Si(2) bond lengths are 2.58 Å. There is one shorter (2.45 Å) and two longer (2.62 Å) Si(1)-Si(1) bond lengths. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Yb(1), two equivalent Yb(2), one Si(2), and four equivalent Si(1) atoms. The Si(2)-Si(2) bond length is 2.37 Å.