Cr9FeB6 crystallizes in the tetragonal I4/m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 5-coordinate geometry to one Fe(1); two B(2,2); and three B(1,1) atoms. In the second Cr site, Cr(2) is bonded in a 4-coordinate geometry to two B(2,2) and four equivalent B(1) atoms. Fe(1) is bonded in a distorted square co-planar geometry to eight equivalent Cr(1), two equivalent B(2), and four equivalent B(1) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one Cr(2), six equivalent Cr(1), one Fe(1), and one B(1) atom. In the second B site, B(2) is bonded in a 10-coordinate geometry to one Cr(2), eight equivalent Cr(1), and one Fe(1) atom. In the third B site, B(2) is bonded in a 10-coordinate geometry to one Cr(2), eight equivalent Cr(1), and one Fe(1) atom. In the fourth B site, B(1) is bonded in a 9-coordinate geometry to one Cr(2), six equivalent Cr(1), one Fe(1), and one B(1) atom.
Cr9FeB6 crystallizes in the tetragonal I4/m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 5-coordinate geometry to one Fe(1); two B(2,2); and three B(1,1) atoms. The Cr(1)-Fe(1) bond length is 2.50 Å. There is one shorter (2.23 Å) and one longer (2.26 Å) Cr(1)-B(2,2) bond length. There are a spread of Cr(1)-B(1,1) bond distances ranging from 2.16-2.19 Å. In the second Cr site, Cr(2) is bonded in a 4-coordinate geometry to two B(2,2) and four equivalent B(1) atoms. Both Cr(2)-B(2,2) bond lengths are 2.50 Å. All Cr(2)-B(1) bond lengths are 2.17 Å. Fe(1) is bonded in a distorted square co-planar geometry to eight equivalent Cr(1), two equivalent B(2), and four equivalent B(1) atoms. Both Fe(1)-B(2) bond lengths are 2.52 Å. All Fe(1)-B(1) bond lengths are 2.12 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one Cr(2), six equivalent Cr(1), one Fe(1), and one B(1) atom. The B(1)-B(1) bond length is 1.82 Å. In the second B site, B(2) is bonded in a 10-coordinate geometry to one Cr(2), eight equivalent Cr(1), and one Fe(1) atom. In the third B site, B(2) is bonded in a 10-coordinate geometry to one Cr(2), eight equivalent Cr(1), and one Fe(1) atom. The B(2)-Fe(1) bond length is 2.52 Å. In the fourth B site, B(1) is bonded in a 9-coordinate geometry to one Cr(2), six equivalent Cr(1), one Fe(1), and one B(1) atom. The B(1)-Cr(2) bond length is 2.17 Å. The B(1)-Fe(1) bond length is 2.12 Å. The B(1)-B(1) bond length is 1.82 Å.