WFe22B6 crystallizes in the cubic F-43m space group. W(1) is bonded in a distorted tetrahedral geometry to four equivalent Fe(4) atoms. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a cuboctahedral geometry to twelve equivalent Fe(2) atoms. In the second Fe site, Fe(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and two equivalent B(1) atoms. In the third Fe site, Fe(3) is bonded in a distorted trigonal non-coplanar geometry to one Fe(5) and three equivalent B(1) atoms. In the fourth Fe site, Fe(4) is bonded to one W(1) and three equivalent B(1) atoms to form corner-sharing FeB3W tetrahedra. In the fifth Fe site, Fe(5) is bonded in a distorted tetrahedral geometry to four equivalent Fe(3) atoms. B(1) is bonded in a 8-coordinate geometry to two equivalent Fe(3), two equivalent Fe(4), and four equivalent Fe(2) atoms.
WFe22B6 crystallizes in the cubic F-43m space group. W(1) is bonded in a distorted tetrahedral geometry to four equivalent Fe(4) atoms. All W(1)-Fe(4) bond lengths are 2.45 Å. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a cuboctahedral geometry to twelve equivalent Fe(2) atoms. All Fe(1)-Fe(2) bond lengths are 2.57 Å. In the second Fe site, Fe(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and two equivalent B(1) atoms. Both Fe(2)-B(1) bond lengths are 2.13 Å. In the third Fe site, Fe(3) is bonded in a distorted trigonal non-coplanar geometry to one Fe(5) and three equivalent B(1) atoms. The Fe(3)-Fe(5) bond length is 2.40 Å. All Fe(3)-B(1) bond lengths are 2.11 Å. In the fourth Fe site, Fe(4) is bonded to one W(1) and three equivalent B(1) atoms to form corner-sharing FeB3W tetrahedra. All Fe(4)-B(1) bond lengths are 2.09 Å. In the fifth Fe site, Fe(5) is bonded in a distorted tetrahedral geometry to four equivalent Fe(3) atoms. B(1) is bonded in a 8-coordinate geometry to two equivalent Fe(3), two equivalent Fe(4), and four equivalent Fe(2) atoms.