Li2MnPHO5 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(2), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 7-coordinate geometry to one H(1), one O(1), one O(3), one O(4), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 7-coordinate geometry to one H(2), one O(10), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(2), one O(3), one O(4), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-56°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-56°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Li(3) and one O(9) atom. In the second H site, H(2) is bonded in a single-bond geometry to one Li(4) and one O(10) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Mn(2), and one P(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(4), one Mn(2), and one P(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(4), one Mn(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(4), one Mn(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(4), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Mn(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Mn(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a 1-coordinate geometry to one Li(2), one Li(3), one Mn(1), one Mn(2), and one H(1) atom. In the tenth O site, O(10) is bonded in a 1-coordinate geometry to one Li(1), one Li(4), one Mn(1), one Mn(2), and one H(2) atom.
Li2MnPHO5 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(2), one O(3), and one O(7) atom. The Li(1)-O(1) bond length is 1.96 Å. The Li(1)-O(10) bond length is 1.96 Å. The Li(1)-O(2) bond length is 2.60 Å. The Li(1)-O(3) bond length is 2.25 Å. The Li(1)-O(7) bond length is 2.26 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), one O(8), and one O(9) atom. The Li(2)-O(1) bond length is 2.60 Å. The Li(2)-O(2) bond length is 1.96 Å. The Li(2)-O(4) bond length is 2.25 Å. The Li(2)-O(8) bond length is 2.26 Å. The Li(2)-O(9) bond length is 1.96 Å. In the third Li site, Li(3) is bonded in a 7-coordinate geometry to one H(1), one O(1), one O(3), one O(4), one O(5), one O(8), and one O(9) atom. The Li(3)-H(1) bond length is 2.18 Å. The Li(3)-O(1) bond length is 2.38 Å. The Li(3)-O(3) bond length is 2.01 Å. The Li(3)-O(4) bond length is 2.51 Å. The Li(3)-O(5) bond length is 2.05 Å. The Li(3)-O(8) bond length is 2.00 Å. The Li(3)-O(9) bond length is 2.24 Å. In the fourth Li site, Li(4) is bonded in a 7-coordinate geometry to one H(2), one O(10), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. The Li(4)-H(2) bond length is 2.19 Å. The Li(4)-O(10) bond length is 2.24 Å. The Li(4)-O(2) bond length is 2.38 Å. The Li(4)-O(3) bond length is 2.51 Å. The Li(4)-O(4) bond length is 2.01 Å. The Li(4)-O(6) bond length is 2.05 Å. The Li(4)-O(7) bond length is 1.99 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. The Mn(1)-O(10) bond length is 2.22 Å. The Mn(1)-O(5) bond length is 2.22 Å. The Mn(1)-O(6) bond length is 2.22 Å. The Mn(1)-O(7) bond length is 2.27 Å. The Mn(1)-O(8) bond length is 2.27 Å. The Mn(1)-O(9) bond length is 2.21 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(2), one O(3), one O(4), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. The Mn(2)-O(1) bond length is 2.20 Å. The Mn(2)-O(10) bond length is 2.20 Å. The Mn(2)-O(2) bond length is 2.20 Å. The Mn(2)-O(3) bond length is 2.22 Å. The Mn(2)-O(4) bond length is 2.23 Å. The Mn(2)-O(9) bond length is 2.20 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(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-56°. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(6) bond length is 1.55 Å. The P(1)-O(7) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(2), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-56°. The P(2)-O(2) bond length is 1.56 Å. The P(2)-O(4) bond length is 1.57 Å. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.55 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Li(3) and 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 Li(4) and one O(10) atom. The H(2)-O(10) bond length is 0.98 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Mn(2), and one P(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(4), one Mn(2), and one P(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(4), one Mn(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(4), one Mn(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(4), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Mn(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Mn(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a 1-coordinate geometry to one Li(2), one Li(3), one Mn(1), one Mn(2), and one H(1) atom. In the tenth O site, O(10) is bonded in a 1-coordinate geometry to one Li(1), one Li(4), one Mn(1), one Mn(2), and one H(2) atom.