Na3LiMnBPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. Li(1) is bonded in a distorted square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. Mn(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(6), and two equivalent O(4) atoms. 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 in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one B(1) atom. In the second O site, O(2) is bonded to one Na(1), two equivalent Na(2), one Mn(1), and one B(1) atom to form a mixture of distorted face and edge-sharing ONa3MnB trigonal bipyramids. In the third O site, O(3) is bonded to one Na(1), two equivalent Na(2), one Mn(1), and one B(1) atom to form a mixture of distorted face and edge-sharing ONa3MnB trigonal bipyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Li(1), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Na(2), two equivalent Li(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Mn(1) and one P(1) atom.
Na3LiMnBPO7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. The Na(1)-O(2) bond length is 2.40 Å. The Na(1)-O(3) bond length is 2.48 Å. There is one shorter (2.49 Å) and one longer (2.79 Å) Na(1)-O(1) bond length. Both Na(1)-O(4) bond lengths are 2.92 Å. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. The Na(2)-O(1) bond length is 2.22 Å. The Na(2)-O(2) bond length is 2.34 Å. The Na(2)-O(3) bond length is 2.30 Å. The Na(2)-O(4) bond length is 2.57 Å. The Na(2)-O(5) bond length is 2.64 Å. Li(1) is bonded in a distorted square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. Both Li(1)-O(4) bond lengths are 2.03 Å. Both Li(1)-O(5) bond lengths are 2.05 Å. Mn(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(6), and two equivalent O(4) atoms. The Mn(1)-O(2) bond length is 2.18 Å. The Mn(1)-O(3) bond length is 2.08 Å. The Mn(1)-O(6) bond length is 2.25 Å. Both Mn(1)-O(4) bond lengths are 2.20 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 1.37 Å. The B(1)-O(2) bond length is 1.40 Å. The B(1)-O(3) bond length is 1.41 Å. P(1) is bonded in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. The P(1)-O(5) bond length is 1.58 Å. The P(1)-O(6) bond length is 1.55 Å. Both P(1)-O(4) bond lengths are 1.56 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one B(1) atom. In the second O site, O(2) is bonded to one Na(1), two equivalent Na(2), one Mn(1), and one B(1) atom to form a mixture of distorted face and edge-sharing ONa3MnB trigonal bipyramids. In the third O site, O(3) is bonded to one Na(1), two equivalent Na(2), one Mn(1), and one B(1) atom to form a mixture of distorted face and edge-sharing ONa3MnB trigonal bipyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Li(1), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Na(2), two equivalent Li(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Mn(1) and one P(1) atom.