Nd6Li(BO3)3O4F2 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(5), one O(7), two equivalent O(6), and one F(1) atom. In the second Nd site, Nd(2) is bonded in a distorted body-centered cubic geometry to one O(1), one O(2), one O(3), one O(5), one O(6), one O(7), and two equivalent F(1) atoms. In the third Nd site, Nd(3) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), two equivalent O(7), and one F(1) atom. There are two inequivalent B sites. In the first B site, B(2) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(1) atoms. In the second B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(1), one Nd(1), one Nd(2), one Nd(3), and one B(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Nd(2), one Nd(3), and one B(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(1), one Nd(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Nd(3) and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Li(1), one Nd(1), one Nd(2), one Nd(3), and one B(1) atom. In the sixth O site, O(6) is bonded to one Nd(2), one Nd(3), and two equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with three equivalent O(7)Nd4 tetrahedra, corners with three equivalent F(1)Nd4 tetrahedra,  an edgeedge with one O(6)Nd4 tetrahedra,  an edgeedge with one O(7)Nd4 tetrahedra, and  an edgeedge with one F(1)Nd4 tetrahedra. In the seventh O site, O(7) is bonded to one Nd(1), one Nd(2), and two equivalent Nd(3) atoms to form ONd4 tetrahedra that share corners with three equivalent O(6)Nd4 tetrahedra, corners with three equivalent F(1)Nd4 tetrahedra,  an edgeedge with one O(6)Nd4 tetrahedra,  an edgeedge with one O(7)Nd4 tetrahedra, and  an edgeedge with one F(1)Nd4 tetrahedra. F(1) is bonded to one Nd(1), one Nd(3), and two equivalent Nd(2) atoms to form FNd4 tetrahedra that share corners with three equivalent O(6)Nd4 tetrahedra, corners with three equivalent O(7)Nd4 tetrahedra,  an edgeedge with one O(6)Nd4 tetrahedra,  an edgeedge with one O(7)Nd4 tetrahedra, and  an edgeedge with one F(1)Nd4 tetrahedra.
Nd6Li(BO3)3O4F2 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. Both Li(1)-O(1) bond lengths are 2.23 Å. Both Li(1)-O(2) bond lengths are 2.10 Å. Both Li(1)-O(5) bond lengths are 2.36 Å. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(5), one O(7), two equivalent O(6), and one F(1) atom. The Nd(1)-O(1) bond length is 2.49 Å. The Nd(1)-O(3) bond length is 2.42 Å. The Nd(1)-O(5) bond length is 2.49 Å. The Nd(1)-O(7) bond length is 2.39 Å. There is one shorter (2.38 Å) and one longer (2.44 Å) Nd(1)-O(6) bond length. The Nd(1)-F(1) bond length is 2.50 Å. In the second Nd site, Nd(2) is bonded in a distorted body-centered cubic geometry to one O(1), one O(2), one O(3), one O(5), one O(6), one O(7), and two equivalent F(1) atoms. The Nd(2)-O(1) bond length is 2.46 Å. The Nd(2)-O(2) bond length is 2.46 Å. The Nd(2)-O(3) bond length is 2.37 Å. The Nd(2)-O(5) bond length is 2.66 Å. The Nd(2)-O(6) bond length is 2.39 Å. The Nd(2)-O(7) bond length is 2.40 Å. There is one shorter (2.46 Å) and one longer (2.72 Å) Nd(2)-F(1) bond length. In the third Nd site, Nd(3) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), two equivalent O(7), and one F(1) atom. The Nd(3)-O(1) bond length is 2.92 Å. The Nd(3)-O(2) bond length is 2.48 Å. The Nd(3)-O(4) bond length is 2.44 Å. The Nd(3)-O(5) bond length is 2.50 Å. The Nd(3)-O(6) bond length is 2.40 Å. There is one shorter (2.38 Å) and one longer (2.48 Å) Nd(3)-O(7) bond length. The Nd(3)-F(1) bond length is 2.58 Å. There are two inequivalent B sites. In the first B site, B(2) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(1) atoms. The B(2)-O(4) bond length is 1.37 Å. Both B(2)-O(1) bond lengths are 1.40 Å. In the second B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. The B(1)-O(2) bond length is 1.39 Å. The B(1)-O(3) bond length is 1.37 Å. The B(1)-O(5) bond length is 1.40 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(1), one Nd(1), one Nd(2), one Nd(3), and one B(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Nd(2), one Nd(3), and one B(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(1), one Nd(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Nd(3) and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Li(1), one Nd(1), one Nd(2), one Nd(3), and one B(1) atom. In the sixth O site, O(6) is bonded to one Nd(2), one Nd(3), and two equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with three equivalent O(7)Nd4 tetrahedra, corners with three equivalent F(1)Nd4 tetrahedra,  an edgeedge with one O(6)Nd4 tetrahedra,  an edgeedge with one O(7)Nd4 tetrahedra, and  an edgeedge with one F(1)Nd4 tetrahedra. In the seventh O site, O(7) is bonded to one Nd(1), one Nd(2), and two equivalent Nd(3) atoms to form ONd4 tetrahedra that share corners with three equivalent O(6)Nd4 tetrahedra, corners with three equivalent F(1)Nd4 tetrahedra,  an edgeedge with one O(6)Nd4 tetrahedra,  an edgeedge with one O(7)Nd4 tetrahedra, and  an edgeedge with one F(1)Nd4 tetrahedra. F(1) is bonded to one Nd(1), one Nd(3), and two equivalent Nd(2) atoms to form FNd4 tetrahedra that share corners with three equivalent O(6)Nd4 tetrahedra, corners with three equivalent O(7)Nd4 tetrahedra,  an edgeedge with one O(6)Nd4 tetrahedra,  an edgeedge with one O(7)Nd4 tetrahedra, and  an edgeedge with one F(1)Nd4 tetrahedra.