Ba2Fe4AsP3 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted body-centered cubic geometry to two equivalent As(1), two equivalent P(1), two equivalent P(2), and two equivalent P(3) atoms. In the second Ba site, Ba(2) is bonded in a distorted body-centered cubic geometry to two equivalent As(1), two equivalent P(1), two equivalent P(2), and two equivalent P(3) atoms. Fe(1) is bonded to one As(1), one P(1), one P(2), and one P(3) atom to form a mixture of corner and edge-sharing FeAsP3 tetrahedra. As(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and four equivalent Fe(1) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and four equivalent Fe(1) atoms. In the second P site, P(2) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and four equivalent Fe(1) atoms. In the third P site, P(3) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and four equivalent Fe(1) atoms.
Ba2Fe4AsP3 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted body-centered cubic geometry to two equivalent As(1), two equivalent P(1), two equivalent P(2), and two equivalent P(3) atoms. Both Ba(1)-As(1) bond lengths are 3.34 Å. Both Ba(1)-P(1) bond lengths are 3.43 Å. Both Ba(1)-P(2) bond lengths are 3.39 Å. Both Ba(1)-P(3) bond lengths are 3.39 Å. In the second Ba site, Ba(2) is bonded in a distorted body-centered cubic geometry to two equivalent As(1), two equivalent P(1), two equivalent P(2), and two equivalent P(3) atoms. Both Ba(2)-As(1) bond lengths are 3.34 Å. Both Ba(2)-P(1) bond lengths are 3.42 Å. Both Ba(2)-P(2) bond lengths are 3.39 Å. Both Ba(2)-P(3) bond lengths are 3.40 Å. Fe(1) is bonded to one As(1), one P(1), one P(2), and one P(3) atom to form a mixture of corner and edge-sharing FeAsP3 tetrahedra. The Fe(1)-As(1) bond length is 2.32 Å. The Fe(1)-P(1) bond length is 2.20 Å. The Fe(1)-P(2) bond length is 2.20 Å. The Fe(1)-P(3) bond length is 2.20 Å. As(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and four equivalent Fe(1) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and four equivalent Fe(1) atoms. In the second P site, P(2) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and four equivalent Fe(1) atoms. In the third P site, P(3) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and four equivalent Fe(1) atoms.