LiBa2Mn2(P2O7)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(7) atoms. Ba(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(7), two equivalent O(5), and two equivalent O(6) atoms. Mn(1) is bonded to one O(1), one O(5), one O(6), and two equivalent O(3) atoms to form MnO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra and corners with two equivalent Mn(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra and corners with three equivalent Mn(1)O5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Mn(1), and one P(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Ba(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Li(1), one Ba(1), and one P(1) atom.
LiBa2Mn2(P2O7)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(7) atoms. Both Li(1)-O(2) bond lengths are 1.98 Å. Both Li(1)-O(7) bond lengths are 2.18 Å. Ba(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(7), two equivalent O(5), and two equivalent O(6) atoms. The Ba(1)-O(1) bond length is 2.73 Å. The Ba(1)-O(2) bond length is 2.75 Å. The Ba(1)-O(7) bond length is 2.87 Å. There is one shorter (2.82 Å) and one longer (3.04 Å) Ba(1)-O(5) bond length. There is one shorter (2.76 Å) and one longer (2.89 Å) Ba(1)-O(6) bond length. Mn(1) is bonded to one O(1), one O(5), one O(6), and two equivalent O(3) atoms to form MnO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. The Mn(1)-O(1) bond length is 2.13 Å. The Mn(1)-O(5) bond length is 2.23 Å. The Mn(1)-O(6) bond length is 2.20 Å. Both Mn(1)-O(3) bond lengths are 2.25 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra and corners with two equivalent Mn(1)O5 trigonal bipyramids. The P(1)-O(4) bond length is 1.64 Å. The P(1)-O(5) bond length is 1.55 Å. The P(1)-O(6) bond length is 1.56 Å. The P(1)-O(7) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra and corners with three equivalent Mn(1)O5 trigonal bipyramids. The P(2)-O(1) bond length is 1.54 Å. The P(2)-O(2) bond length is 1.53 Å. The P(2)-O(3) bond length is 1.56 Å. The P(2)-O(4) bond length is 1.64 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Mn(1), and one P(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Ba(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Li(1), one Ba(1), and one P(1) atom.