Li3MnBPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(6) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(5), and one O(6) atom. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-50°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and one B(1) atom to form OLi3B tetrahedra that share corners with three equivalent O(3)Li2MnB tetrahedra and corners with four equivalent O(6)Li2MnP trigonal pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one B(1) atom. In the third O site, O(3) is bonded to two equivalent Li(2), one Mn(1), and one B(1) atom to form distorted OLi2MnB tetrahedra that share corners with three equivalent O(1)Li3B tetrahedra and corners with four equivalent O(6)Li2MnP trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Mn(1), and one P(1) atom to form distorted OLi2MnP trigonal pyramids that share corners with two equivalent O(3)Li2MnB tetrahedra, corners with two equivalent O(1)Li3B tetrahedra,  a cornercorner with one O(6)Li2MnP trigonal pyramid, and  an edgeedge with one O(6)Li2MnP trigonal pyramid.
Li3MnBPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(6) atoms. The Li(1)-O(1) bond length is 2.00 Å. The Li(1)-O(2) bond length is 1.97 Å. Both Li(1)-O(6) bond lengths are 2.16 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(5), and one O(6) atom. The Li(2)-O(1) bond length is 2.03 Å. The Li(2)-O(3) bond length is 2.16 Å. The Li(2)-O(5) bond length is 2.33 Å. The Li(2)-O(6) bond length is 2.13 Å. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. The Mn(1)-O(2) bond length is 2.06 Å. The Mn(1)-O(3) bond length is 1.93 Å. The Mn(1)-O(4) bond length is 2.00 Å. The Mn(1)-O(5) bond length is 1.97 Å. Both Mn(1)-O(6) bond lengths are 2.16 Å. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The B(1)-O(1) bond length is 1.35 Å. The B(1)-O(2) bond length is 1.40 Å. The B(1)-O(3) bond length is 1.42 Å. P(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-50°. The P(1)-O(4) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.55 Å. Both P(1)-O(6) bond lengths are 1.55 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and one B(1) atom to form OLi3B tetrahedra that share corners with three equivalent O(3)Li2MnB tetrahedra and corners with four equivalent O(6)Li2MnP trigonal pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one B(1) atom. In the third O site, O(3) is bonded to two equivalent Li(2), one Mn(1), and one B(1) atom to form distorted OLi2MnB tetrahedra that share corners with three equivalent O(1)Li3B tetrahedra and corners with four equivalent O(6)Li2MnP trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Mn(1), and one P(1) atom to form distorted OLi2MnP trigonal pyramids that share corners with two equivalent O(3)Li2MnB tetrahedra, corners with two equivalent O(1)Li3B tetrahedra,  a cornercorner with one O(6)Li2MnP trigonal pyramid, and  an edgeedge with one O(6)Li2MnP trigonal pyramid.