NaBa(FeAs)4 crystallizes in the orthorhombic Cmmm space group. Na(1) is bonded in a body-centered cubic geometry to four equivalent As(1) and four equivalent As(2) atoms. Ba(1) is bonded in a body-centered cubic geometry to four equivalent As(1) and four equivalent As(2) atoms. Fe(1) is bonded to two equivalent As(1) and two equivalent As(2) atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Ba(1), and four equivalent Fe(1) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Ba(1), and four equivalent Fe(1) atoms.
NaBa(FeAs)4 crystallizes in the orthorhombic Cmmm space group. Na(1) is bonded in a body-centered cubic geometry to four equivalent As(1) and four equivalent As(2) atoms. All Na(1)-As(1) bond lengths are 3.34 Å. All Na(1)-As(2) bond lengths are 3.34 Å. Ba(1) is bonded in a body-centered cubic geometry to four equivalent As(1) and four equivalent As(2) atoms. All Ba(1)-As(1) bond lengths are 3.34 Å. All Ba(1)-As(2) bond lengths are 3.34 Å. Fe(1) is bonded to two equivalent As(1) and two equivalent As(2) atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. Both Fe(1)-As(1) bond lengths are 2.32 Å. Both Fe(1)-As(2) bond lengths are 2.32 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Ba(1), and four equivalent Fe(1) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Ba(1), and four equivalent Fe(1) atoms.