LiBaAl3P2(HO7)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(13), and one O(4) atom. Ba(1) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(14), one O(2), one O(3), one O(5), one O(7), and one O(8) atom. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(11), one O(12), one O(13), one O(14), one O(3), and one O(4) atom to form distorted AlO6 octahedra that share corners with two equivalent Al(2)O6 octahedra, corners with two equivalent Al(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-44°. In the second Al site, Al(2) is bonded to one O(10), one O(11), one O(14), one O(6), one O(7), and one O(9) atom to form AlO6 octahedra that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-62°. In the third Al site, Al(3) is bonded to one O(10), one O(12), one O(13), one O(5), one O(8), and one O(9) atom to form AlO6 octahedra that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-62°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, and  a cornercorner with one Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, and  a cornercorner with one Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(9) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(10) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Ba(1) and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Al(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Al(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Al(3), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Al(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ba(1), one Al(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Al(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Al(2), one Al(3), and one H(1) atom. In the tenth O site, O(10) is bonded in a trigonal non-coplanar geometry to one Al(2), one Al(3), and one H(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ba(1), one Al(1), one Al(2), and one O(12) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ba(1), one Al(1), one Al(3), and one O(11) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(1), one Al(1), one Al(3), and one O(14) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ba(1), one Al(1), one Al(2), and one O(13) atom.
LiBaAl3P2(HO7)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(13), and one O(4) atom. The Li(1)-O(1) bond length is 1.85 Å. The Li(1)-O(13) bond length is 2.13 Å. The Li(1)-O(4) bond length is 1.97 Å. Ba(1) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(14), one O(2), one O(3), one O(5), one O(7), and one O(8) atom. The Ba(1)-O(11) bond length is 2.86 Å. The Ba(1)-O(12) bond length is 2.69 Å. The Ba(1)-O(14) bond length is 2.97 Å. The Ba(1)-O(2) bond length is 3.16 Å. The Ba(1)-O(3) bond length is 2.74 Å. The Ba(1)-O(5) bond length is 2.85 Å. The Ba(1)-O(7) bond length is 2.60 Å. The Ba(1)-O(8) bond length is 3.05 Å. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(11), one O(12), one O(13), one O(14), one O(3), and one O(4) atom to form distorted AlO6 octahedra that share corners with two equivalent Al(2)O6 octahedra, corners with two equivalent Al(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-44°. The Al(1)-O(11) bond length is 1.94 Å. The Al(1)-O(12) bond length is 1.85 Å. The Al(1)-O(13) bond length is 1.91 Å. The Al(1)-O(14) bond length is 1.89 Å. The Al(1)-O(3) bond length is 1.85 Å. The Al(1)-O(4) bond length is 1.88 Å. In the second Al site, Al(2) is bonded to one O(10), one O(11), one O(14), one O(6), one O(7), and one O(9) atom to form AlO6 octahedra that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-62°. The Al(2)-O(10) bond length is 1.90 Å. The Al(2)-O(11) bond length is 1.98 Å. The Al(2)-O(14) bond length is 2.07 Å. The Al(2)-O(6) bond length is 1.86 Å. The Al(2)-O(7) bond length is 1.85 Å. The Al(2)-O(9) bond length is 1.90 Å. In the third Al site, Al(3) is bonded to one O(10), one O(12), one O(13), one O(5), one O(8), and one O(9) atom to form AlO6 octahedra that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-62°. The Al(3)-O(10) bond length is 1.90 Å. The Al(3)-O(12) bond length is 1.92 Å. The Al(3)-O(13) bond length is 1.93 Å. The Al(3)-O(5) bond length is 1.91 Å. The Al(3)-O(8) bond length is 1.92 Å. The Al(3)-O(9) bond length is 1.89 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, and  a cornercorner with one Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(5) bond length is 1.56 Å. The P(1)-O(6) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra, and  a cornercorner with one Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. The P(2)-O(2) bond length is 1.50 Å. The P(2)-O(4) bond length is 1.59 Å. The P(2)-O(7) bond length is 1.57 Å. The P(2)-O(8) bond length is 1.57 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(9) atom. The H(1)-O(9) bond length is 0.98 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(10) atom. The H(2)-O(10) bond length is 0.98 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Ba(1) and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Al(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Al(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Al(3), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Al(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ba(1), one Al(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Al(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Al(2), one Al(3), and one H(1) atom. In the tenth O site, O(10) is bonded in a trigonal non-coplanar geometry to one Al(2), one Al(3), and one H(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ba(1), one Al(1), one Al(2), and one O(12) atom. The O(11)-O(12) bond length is 1.54 Å. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ba(1), one Al(1), one Al(3), and one O(11) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(1), one Al(1), one Al(3), and one O(14) atom. The O(13)-O(14) bond length is 1.55 Å. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ba(1), one Al(1), one Al(2), and one O(13) atom.