Li3MnP2 crystallizes in the tetragonal P-4m2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to four equivalent P(1) atoms. In the second Li site, Li(2) is bonded to four equivalent P(1) atoms to form distorted LiP4 tetrahedra that share corners with four equivalent Li(2)P4 tetrahedra, corners with four equivalent Li(3)P4 tetrahedra, corners with eight equivalent Mn(1)P4 tetrahedra, and edges with two equivalent Li(3)P4 tetrahedra. In the third Li site, Li(3) is bonded to four equivalent P(1) atoms to form distorted LiP4 tetrahedra that share corners with four equivalent Li(2)P4 tetrahedra, corners with four equivalent Li(3)P4 tetrahedra, edges with two equivalent Li(2)P4 tetrahedra, and edges with four equivalent Mn(1)P4 tetrahedra. Mn(1) is bonded to four equivalent P(1) atoms to form distorted MnP4 tetrahedra that share corners with four equivalent Mn(1)P4 tetrahedra, corners with eight equivalent Li(2)P4 tetrahedra, and edges with four equivalent Li(3)P4 tetrahedra. P(1) is bonded in a body-centered cubic geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Li(3), and two equivalent Mn(1) atoms.
Li3MnP2 crystallizes in the tetragonal P-4m2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to four equivalent P(1) atoms. All Li(1)-P(1) bond lengths are 2.56 Å. In the second Li site, Li(2) is bonded to four equivalent P(1) atoms to form distorted LiP4 tetrahedra that share corners with four equivalent Li(2)P4 tetrahedra, corners with four equivalent Li(3)P4 tetrahedra, corners with eight equivalent Mn(1)P4 tetrahedra, and edges with two equivalent Li(3)P4 tetrahedra. All Li(2)-P(1) bond lengths are 2.56 Å. In the third Li site, Li(3) is bonded to four equivalent P(1) atoms to form distorted LiP4 tetrahedra that share corners with four equivalent Li(2)P4 tetrahedra, corners with four equivalent Li(3)P4 tetrahedra, edges with two equivalent Li(2)P4 tetrahedra, and edges with four equivalent Mn(1)P4 tetrahedra. All Li(3)-P(1) bond lengths are 2.31 Å. Mn(1) is bonded to four equivalent P(1) atoms to form distorted MnP4 tetrahedra that share corners with four equivalent Mn(1)P4 tetrahedra, corners with eight equivalent Li(2)P4 tetrahedra, and edges with four equivalent Li(3)P4 tetrahedra. All Mn(1)-P(1) bond lengths are 2.31 Å. P(1) is bonded in a body-centered cubic geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Li(3), and two equivalent Mn(1) atoms.