YbNi3 crystallizes in the trigonal R-3m space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 12-coordinate geometry to three equivalent Ni(3) and nine equivalent Ni(1) atoms. In the second Yb site, Yb(2) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(2) and twelve equivalent Ni(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Yb(2), three equivalent Yb(1), one Ni(3), two equivalent Ni(2), and four equivalent Ni(1) atoms to form distorted NiYb5Ni7 cuboctahedra that share corners with two equivalent Ni(3)Yb6Ni6 cuboctahedra, corners with fifteen equivalent Ni(1)Yb5Ni7 cuboctahedra, edges with eight equivalent Ni(1)Yb5Ni7 cuboctahedra, faces with three equivalent Ni(3)Yb6Ni6 cuboctahedra, and faces with eleven equivalent Ni(1)Yb5Ni7 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Yb(2) and six equivalent Ni(1) atoms. In the third Ni site, Ni(3) is bonded to six equivalent Yb(1) and six equivalent Ni(1) atoms to form NiYb6Ni6 cuboctahedra that share corners with twelve equivalent Ni(1)Yb5Ni7 cuboctahedra, edges with six equivalent Ni(3)Yb6Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Yb5Ni7 cuboctahedra.
YbNi3 crystallizes in the trigonal R-3m space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 12-coordinate geometry to three equivalent Ni(3) and nine equivalent Ni(1) atoms. All Yb(1)-Ni(3) bond lengths are 2.85 Å. There are six shorter (2.77 Å) and three longer (2.97 Å) Yb(1)-Ni(1) bond lengths. In the second Yb site, Yb(2) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(2) and twelve equivalent Ni(1) atoms. All Yb(2)-Ni(2) bond lengths are 2.78 Å. All Yb(2)-Ni(1) bond lengths are 3.10 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Yb(2), three equivalent Yb(1), one Ni(3), two equivalent Ni(2), and four equivalent Ni(1) atoms to form distorted NiYb5Ni7 cuboctahedra that share corners with two equivalent Ni(3)Yb6Ni6 cuboctahedra, corners with fifteen equivalent Ni(1)Yb5Ni7 cuboctahedra, edges with eight equivalent Ni(1)Yb5Ni7 cuboctahedra, faces with three equivalent Ni(3)Yb6Ni6 cuboctahedra, and faces with eleven equivalent Ni(1)Yb5Ni7 cuboctahedra. The Ni(1)-Ni(3) bond length is 2.44 Å. There is one shorter (2.38 Å) and one longer (2.41 Å) Ni(1)-Ni(2) bond length. There are two shorter (2.40 Å) and two longer (2.41 Å) Ni(1)-Ni(1) bond lengths. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Yb(2) and six equivalent Ni(1) atoms. In the third Ni site, Ni(3) is bonded to six equivalent Yb(1) and six equivalent Ni(1) atoms to form NiYb6Ni6 cuboctahedra that share corners with twelve equivalent Ni(1)Yb5Ni7 cuboctahedra, edges with six equivalent Ni(3)Yb6Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Yb5Ni7 cuboctahedra.