Ba3P4O13 crystallizes in the triclinic P1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(13), one O(2), one O(3), one O(7), and one O(9) atom. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(4), one O(7), one O(8), and one O(9) atom. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(1), one O(12), one O(13), one O(2), one O(4), one O(7), one O(8), and two equivalent O(3) atoms. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(12), one O(5), and one O(9) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(10), one O(11), one O(13), and one O(6) atom to form corner-sharing PO4 tetrahedra. In the third P site, P(3) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form corner-sharing PO4 tetrahedra. In the fourth P site, P(4) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form corner-sharing PO4 tetrahedra. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one P(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one P(4) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one P(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one P(2) atom.
Ba3P4O13 crystallizes in the triclinic P1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(13), one O(2), one O(3), one O(7), and one O(9) atom. The Ba(1)-O(1) bond length is 2.82 Å. The Ba(1)-O(11) bond length is 2.79 Å. The Ba(1)-O(13) bond length is 2.81 Å. The Ba(1)-O(2) bond length is 2.90 Å. The Ba(1)-O(3) bond length is 2.70 Å. The Ba(1)-O(7) bond length is 2.70 Å. The Ba(1)-O(9) bond length is 2.69 Å. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(4), one O(7), one O(8), and one O(9) atom. The Ba(2)-O(1) bond length is 2.90 Å. The Ba(2)-O(11) bond length is 2.71 Å. The Ba(2)-O(12) bond length is 2.90 Å. The Ba(2)-O(2) bond length is 2.77 Å. The Ba(2)-O(4) bond length is 2.73 Å. The Ba(2)-O(7) bond length is 3.16 Å. The Ba(2)-O(8) bond length is 2.72 Å. The Ba(2)-O(9) bond length is 2.75 Å. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(1), one O(12), one O(13), one O(2), one O(4), one O(7), one O(8), and two equivalent O(3) atoms. The Ba(3)-O(1) bond length is 2.73 Å. The Ba(3)-O(12) bond length is 2.70 Å. The Ba(3)-O(13) bond length is 2.75 Å. The Ba(3)-O(2) bond length is 2.75 Å. The Ba(3)-O(4) bond length is 2.93 Å. The Ba(3)-O(7) bond length is 2.79 Å. The Ba(3)-O(8) bond length is 2.76 Å. There is one shorter (3.06 Å) and one longer (3.29 Å) Ba(3)-O(3) bond length. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(12), one O(5), and one O(9) atom to form corner-sharing PO4 tetrahedra. The P(1)-O(10) bond length is 1.59 Å. The P(1)-O(12) bond length is 1.49 Å. The P(1)-O(5) bond length is 1.59 Å. The P(1)-O(9) bond length is 1.49 Å. In the second P site, P(2) is bonded to one O(10), one O(11), one O(13), and one O(6) atom to form corner-sharing PO4 tetrahedra. The P(2)-O(10) bond length is 1.59 Å. The P(2)-O(11) bond length is 1.49 Å. The P(2)-O(13) bond length is 1.50 Å. The P(2)-O(6) bond length is 1.58 Å. In the third P site, P(3) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form corner-sharing PO4 tetrahedra. The P(3)-O(1) bond length is 1.53 Å. The P(3)-O(3) bond length is 1.51 Å. The P(3)-O(5) bond length is 1.64 Å. The P(3)-O(7) bond length is 1.51 Å. In the fourth P site, P(4) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form corner-sharing PO4 tetrahedra. The P(4)-O(2) bond length is 1.53 Å. The P(4)-O(4) bond length is 1.51 Å. The P(4)-O(6) bond length is 1.64 Å. The P(4)-O(8) bond length is 1.51 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one P(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one P(4) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one P(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one P(2) atom.