CrFe3As4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. Cr(1) is bonded in a 6-coordinate geometry to one As(1), one As(2), two equivalent As(3), and two equivalent As(4) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one As(1), one As(2), two equivalent As(3), and two equivalent As(4) atoms. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one As(3), one As(4), two equivalent As(1), and two equivalent As(2) atoms. In the third Fe site, Fe(3) is bonded to one As(3), one As(4), two equivalent As(1), and two equivalent As(2) atoms to form distorted edge-sharing FeAs6 octahedra. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to one Cr(1), one Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. In the second As site, As(2) is bonded in a 6-coordinate geometry to one Cr(1), one Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. In the third As site, As(3) is bonded in a 6-coordinate geometry to two equivalent Cr(1), one Fe(2), one Fe(3), and two equivalent Fe(1) atoms. In the fourth As site, As(4) is bonded in a 6-coordinate geometry to two equivalent Cr(1), one Fe(2), one Fe(3), and two equivalent Fe(1) atoms.
CrFe3As4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. Cr(1) is bonded in a 6-coordinate geometry to one As(1), one As(2), two equivalent As(3), and two equivalent As(4) atoms. The Cr(1)-As(1) bond length is 2.57 Å. The Cr(1)-As(2) bond length is 2.42 Å. Both Cr(1)-As(3) bond lengths are 2.46 Å. Both Cr(1)-As(4) bond lengths are 2.52 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one As(1), one As(2), two equivalent As(3), and two equivalent As(4) atoms. The Fe(1)-As(1) bond length is 2.36 Å. The Fe(1)-As(2) bond length is 2.54 Å. Both Fe(1)-As(3) bond lengths are 2.48 Å. Both Fe(1)-As(4) bond lengths are 2.39 Å. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one As(3), one As(4), two equivalent As(1), and two equivalent As(2) atoms. The Fe(2)-As(3) bond length is 2.56 Å. The Fe(2)-As(4) bond length is 2.35 Å. Both Fe(2)-As(1) bond lengths are 2.45 Å. Both Fe(2)-As(2) bond lengths are 2.46 Å. In the third Fe site, Fe(3) is bonded to one As(3), one As(4), two equivalent As(1), and two equivalent As(2) atoms to form distorted edge-sharing FeAs6 octahedra. The Fe(3)-As(3) bond length is 2.32 Å. The Fe(3)-As(4) bond length is 2.46 Å. Both Fe(3)-As(1) bond lengths are 2.43 Å. Both Fe(3)-As(2) bond lengths are 2.39 Å. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to one Cr(1), one Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. In the second As site, As(2) is bonded in a 6-coordinate geometry to one Cr(1), one Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. In the third As site, As(3) is bonded in a 6-coordinate geometry to two equivalent Cr(1), one Fe(2), one Fe(3), and two equivalent Fe(1) atoms. In the fourth As site, As(4) is bonded in a 6-coordinate geometry to two equivalent Cr(1), one Fe(2), one Fe(3), and two equivalent Fe(1) atoms.