NaBa2(FeAs)6 crystallizes in the monoclinic C2/m space group. Na(1) is bonded in a body-centered cubic geometry to two equivalent As(1), two equivalent As(2), and four equivalent As(3) atoms. Ba(1) is bonded in a body-centered cubic geometry to two equivalent As(3), three equivalent As(1), and three equivalent As(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent As(1) and two equivalent As(3) atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. In the second Fe site, Fe(2) is bonded to one As(1), one As(3), and two equivalent As(2) atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to one Na(1), three equivalent Ba(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to one Na(1), three equivalent Ba(1), and four equivalent Fe(2) atoms. In the third As site, As(3) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Ba(1), two equivalent Fe(1), and two equivalent Fe(2) atoms.
NaBa2(FeAs)6 crystallizes in the monoclinic C2/m space group. Na(1) is bonded in a body-centered cubic geometry to two equivalent As(1), two equivalent As(2), and four equivalent As(3) atoms. Both Na(1)-As(1) bond lengths are 3.39 Å. Both Na(1)-As(2) bond lengths are 3.40 Å. All Na(1)-As(3) bond lengths are 3.36 Å. Ba(1) is bonded in a body-centered cubic geometry to two equivalent As(3), three equivalent As(1), and three equivalent As(2) atoms. There is one shorter (3.32 Å) and one longer (3.34 Å) Ba(1)-As(3) bond length. There are two shorter (3.36 Å) and one longer (3.46 Å) Ba(1)-As(1) bond length. There are two shorter (3.37 Å) and one longer (3.48 Å) Ba(1)-As(2) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent As(1) and two equivalent As(3) atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. Both Fe(1)-As(1) bond lengths are 2.34 Å. Both Fe(1)-As(3) bond lengths are 2.34 Å. In the second Fe site, Fe(2) is bonded to one As(1), one As(3), and two equivalent As(2) atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. The Fe(2)-As(1) bond length is 2.33 Å. The Fe(2)-As(3) bond length is 2.33 Å. Both Fe(2)-As(2) bond lengths are 2.33 Å. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to one Na(1), three equivalent Ba(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to one Na(1), three equivalent Ba(1), and four equivalent Fe(2) atoms. In the third As site, As(3) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Ba(1), two equivalent Fe(1), and two equivalent Fe(2) atoms.