LiBa2Mn2(P2O7)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(11), one O(3), one O(8), and one O(9) atom. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(10), one O(12), one O(13), one O(2), one O(4), one O(6), one O(9), and two equivalent O(14) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(11), one O(14), one O(3), one O(4), one O(5), one O(9), and two equivalent O(13) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(2), one O(5), and one O(6) atom. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one O(1), one O(11), and one O(6) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(12), one O(14), and one O(7) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(11), one O(13), one O(8), and one O(9) atom to form corner-sharing PO4 tetrahedra. In the third P site, P(3) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form corner-sharing PO4 tetrahedra. In the fourth P site, P(4) is bonded to one O(1), one O(4), one O(5), and one O(8) atom to form corner-sharing PO4 tetrahedra. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(2), one Mn(2), and one P(4) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ba(1), one Mn(1), and one P(3) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Ba(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(4) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ba(2), one Mn(1), and one P(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Mn(1), one Mn(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one P(2), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted L-shaped geometry to one Li(1), one Ba(1), one Ba(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Mn(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Ba(2), one Mn(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ba(1), one Mn(1), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom.
LiBa2Mn2(P2O7)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(11), one O(3), one O(8), and one O(9) atom. The Li(1)-O(11) bond length is 2.14 Å. The Li(1)-O(3) bond length is 1.91 Å. The Li(1)-O(8) bond length is 2.24 Å. The Li(1)-O(9) bond length is 2.08 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(10), one O(12), one O(13), one O(2), one O(4), one O(6), one O(9), and two equivalent O(14) atoms. The Ba(1)-O(10) bond length is 3.04 Å. The Ba(1)-O(12) bond length is 2.80 Å. The Ba(1)-O(13) bond length is 2.96 Å. The Ba(1)-O(2) bond length is 2.81 Å. The Ba(1)-O(4) bond length is 2.74 Å. The Ba(1)-O(6) bond length is 2.96 Å. The Ba(1)-O(9) bond length is 3.17 Å. There is one shorter (2.90 Å) and one longer (2.93 Å) Ba(1)-O(14) bond length. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(11), one O(14), one O(3), one O(4), one O(5), one O(9), and two equivalent O(13) atoms. The Ba(2)-O(1) bond length is 2.77 Å. The Ba(2)-O(10) bond length is 3.23 Å. The Ba(2)-O(11) bond length is 3.03 Å. The Ba(2)-O(14) bond length is 2.92 Å. The Ba(2)-O(3) bond length is 2.76 Å. The Ba(2)-O(4) bond length is 2.96 Å. The Ba(2)-O(5) bond length is 2.82 Å. The Ba(2)-O(9) bond length is 3.03 Å. There is one shorter (2.85 Å) and one longer (3.17 Å) Ba(2)-O(13) bond length. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(2), one O(5), and one O(6) atom. The Mn(1)-O(10) bond length is 2.29 Å. The Mn(1)-O(12) bond length is 2.13 Å. The Mn(1)-O(2) bond length is 2.19 Å. The Mn(1)-O(5) bond length is 2.17 Å. The Mn(1)-O(6) bond length is 2.46 Å. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one O(1), one O(11), and one O(6) atom. The Mn(2)-O(1) bond length is 2.05 Å. The Mn(2)-O(11) bond length is 2.15 Å. The Mn(2)-O(6) bond length is 2.07 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(12), one O(14), and one O(7) atom to form corner-sharing PO4 tetrahedra. The P(1)-O(10) bond length is 1.54 Å. The P(1)-O(12) bond length is 1.54 Å. The P(1)-O(14) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.65 Å. In the second P site, P(2) is bonded to one O(11), one O(13), one O(8), and one O(9) atom to form corner-sharing PO4 tetrahedra. The P(2)-O(11) bond length is 1.55 Å. The P(2)-O(13) bond length is 1.52 Å. The P(2)-O(8) bond length is 1.67 Å. The P(2)-O(9) bond length is 1.53 Å. In the third P site, P(3) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form corner-sharing PO4 tetrahedra. The P(3)-O(2) bond length is 1.54 Å. The P(3)-O(3) bond length is 1.51 Å. The P(3)-O(6) bond length is 1.57 Å. The P(3)-O(7) bond length is 1.62 Å. In the fourth P site, P(4) is bonded to one O(1), one O(4), one O(5), and one O(8) atom to form corner-sharing PO4 tetrahedra. The P(4)-O(1) bond length is 1.55 Å. The P(4)-O(4) bond length is 1.50 Å. The P(4)-O(5) bond length is 1.56 Å. The P(4)-O(8) bond length is 1.64 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(2), one Mn(2), and one P(4) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ba(1), one Mn(1), and one P(3) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Ba(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(4) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ba(2), one Mn(1), and one P(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Mn(1), one Mn(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one P(2), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted L-shaped geometry to one Li(1), one Ba(1), one Ba(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Mn(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Ba(2), one Mn(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ba(1), one Mn(1), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom.