Ba3P4O13 crystallizes in the triclinic P-1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(13), one O(2), one O(6), one O(7), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(13), one O(2), one O(5), one O(7), and one O(9) atom. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(10), two equivalent O(2), and two equivalent O(5) atoms. In the fourth Ba site, Ba(4) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(7), and two equivalent O(9) atoms. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(13), one O(4), 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(12), and one O(8) atom to form corner-sharing PO4 tetrahedra. In the third P site, P(3) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing PO4 tetrahedra. In the fourth P site, P(4) is bonded to one O(1), one O(2), one O(3), and one O(4) 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(2), one Ba(3), and one P(4) 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(4), two equivalent Ba(1), and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1) and one P(3) 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(4), and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(4), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), 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 bent 150 degrees geometry to one P(1) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(1) atom.
Ba3P4O13 crystallizes in the triclinic P-1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(13), one O(2), one O(6), one O(7), and two equivalent O(3) atoms. The Ba(1)-O(10) bond length is 2.81 Å. The Ba(1)-O(11) bond length is 2.72 Å. The Ba(1)-O(13) bond length is 2.77 Å. The Ba(1)-O(2) bond length is 2.90 Å. The Ba(1)-O(6) bond length is 2.73 Å. The Ba(1)-O(7) bond length is 2.79 Å. There is one shorter (2.70 Å) and one longer (3.19 Å) Ba(1)-O(3) bond length. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(13), one O(2), one O(5), one O(7), and one O(9) atom. The Ba(2)-O(1) bond length is 2.70 Å. The Ba(2)-O(11) bond length is 2.79 Å. The Ba(2)-O(13) bond length is 2.69 Å. The Ba(2)-O(2) bond length is 2.79 Å. The Ba(2)-O(5) bond length is 2.70 Å. The Ba(2)-O(7) bond length is 2.90 Å. The Ba(2)-O(9) bond length is 2.92 Å. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(10), two equivalent O(2), and two equivalent O(5) atoms. Both Ba(3)-O(1) bond lengths are 2.91 Å. Both Ba(3)-O(10) bond lengths are 2.78 Å. Both Ba(3)-O(2) bond lengths are 2.75 Å. Both Ba(3)-O(5) bond lengths are 2.78 Å. In the fourth Ba site, Ba(4) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(7), and two equivalent O(9) atoms. Both Ba(4)-O(3) bond lengths are 2.76 Å. Both Ba(4)-O(7) bond lengths are 2.73 Å. Both Ba(4)-O(9) bond lengths are 2.68 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(13), one O(4), and one O(9) atom to form corner-sharing PO4 tetrahedra. The P(1)-O(12) bond length is 1.60 Å. The P(1)-O(13) bond length is 1.49 Å. The P(1)-O(4) bond length is 1.58 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(12), and one O(8) atom to form corner-sharing PO4 tetrahedra. The P(2)-O(10) bond length is 1.50 Å. The P(2)-O(11) bond length is 1.49 Å. The P(2)-O(12) bond length is 1.59 Å. The P(2)-O(8) bond length is 1.59 Å. In the third P site, P(3) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing PO4 tetrahedra. The P(3)-O(5) bond length is 1.51 Å. The P(3)-O(6) bond length is 1.50 Å. The P(3)-O(7) bond length is 1.53 Å. The P(3)-O(8) bond length is 1.65 Å. In the fourth P site, P(4) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing PO4 tetrahedra. The P(4)-O(1) bond length is 1.51 Å. The P(4)-O(2) bond length is 1.53 Å. The P(4)-O(3) bond length is 1.51 Å. The P(4)-O(4) bond length is 1.63 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(2), one Ba(3), and one P(4) 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(4), two equivalent Ba(1), and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1) and one P(3) 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(4), and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(4), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), 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 bent 150 degrees geometry to one P(1) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(1) atom.