KBa3(FeAs)8 crystallizes in the triclinic P-1 space group. K(1) is bonded in a body-centered cubic geometry to two equivalent As(1), two equivalent As(2), two equivalent As(3), and two equivalent As(4) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to two equivalent As(1), two equivalent As(2), two equivalent As(3), and two equivalent As(4) atoms. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to two equivalent As(1), two equivalent As(2), two equivalent As(3), and two equivalent As(4) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one As(2), one As(3), and two equivalent As(1) atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. In the second Fe site, Fe(2) is bonded to one As(1), one As(4), and two equivalent As(2) atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. In the third Fe site, Fe(3) is bonded to one As(2), one As(4), and two equivalent As(3) atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one As(1), one As(3), and two equivalent As(4) atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to one K(1), one Ba(2), two equivalent Ba(1), one Fe(2), one Fe(4), and two equivalent Fe(1) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to one K(1), one Ba(2), two equivalent Ba(1), one Fe(1), one Fe(3), and two equivalent Fe(2) atoms. In the third As site, As(3) is bonded in a 8-coordinate geometry to one K(1), one Ba(2), two equivalent Ba(1), one Fe(1), one Fe(4), and two equivalent Fe(3) atoms. In the fourth As site, As(4) is bonded in a 8-coordinate geometry to one K(1), one Ba(2), two equivalent Ba(1), one Fe(2), one Fe(3), and two equivalent Fe(4) atoms.
KBa3(FeAs)8 crystallizes in the triclinic P-1 space group. K(1) is bonded in a body-centered cubic geometry to two equivalent As(1), two equivalent As(2), two equivalent As(3), and two equivalent As(4) atoms. Both K(1)-As(1) bond lengths are 3.45 Å. Both K(1)-As(2) bond lengths are 3.41 Å. Both K(1)-As(3) bond lengths are 3.45 Å. Both K(1)-As(4) bond lengths are 3.40 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to two equivalent As(1), two equivalent As(2), two equivalent As(3), and two equivalent As(4) atoms. There is one shorter (3.37 Å) and one longer (3.46 Å) Ba(1)-As(1) bond length. There is one shorter (3.40 Å) and one longer (3.41 Å) Ba(1)-As(2) bond length. There is one shorter (3.36 Å) and one longer (3.45 Å) Ba(1)-As(3) bond length. There is one shorter (3.40 Å) and one longer (3.41 Å) Ba(1)-As(4) bond length. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to two equivalent As(1), two equivalent As(2), two equivalent As(3), and two equivalent As(4) atoms. Both Ba(2)-As(1) bond lengths are 3.40 Å. Both Ba(2)-As(2) bond lengths are 3.45 Å. Both Ba(2)-As(3) bond lengths are 3.39 Å. Both Ba(2)-As(4) bond lengths are 3.44 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one As(2), one As(3), and two equivalent As(1) atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. The Fe(1)-As(2) bond length is 2.36 Å. The Fe(1)-As(3) bond length is 2.35 Å. There is one shorter (2.35 Å) and one longer (2.36 Å) Fe(1)-As(1) bond length. In the second Fe site, Fe(2) is bonded to one As(1), one As(4), and two equivalent As(2) atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. The Fe(2)-As(1) bond length is 2.35 Å. The Fe(2)-As(4) bond length is 2.35 Å. There is one shorter (2.34 Å) and one longer (2.35 Å) Fe(2)-As(2) bond length. In the third Fe site, Fe(3) is bonded to one As(2), one As(4), and two equivalent As(3) atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. The Fe(3)-As(2) bond length is 2.37 Å. The Fe(3)-As(4) bond length is 2.37 Å. Both Fe(3)-As(3) bond lengths are 2.37 Å. In the fourth Fe site, Fe(4) is bonded to one As(1), one As(3), and two equivalent As(4) atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. The Fe(4)-As(1) bond length is 2.36 Å. The Fe(4)-As(3) bond length is 2.36 Å. There is one shorter (2.36 Å) and one longer (2.37 Å) Fe(4)-As(4) bond length. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to one K(1), one Ba(2), two equivalent Ba(1), one Fe(2), one Fe(4), and two equivalent Fe(1) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to one K(1), one Ba(2), two equivalent Ba(1), one Fe(1), one Fe(3), and two equivalent Fe(2) atoms. In the third As site, As(3) is bonded in a 8-coordinate geometry to one K(1), one Ba(2), two equivalent Ba(1), one Fe(1), one Fe(4), and two equivalent Fe(3) atoms. In the fourth As site, As(4) is bonded in a 8-coordinate geometry to one K(1), one Ba(2), two equivalent Ba(1), one Fe(2), one Fe(3), and two equivalent Fe(4) atoms.