Nd4O3F7 crystallizes in the monoclinic P2 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted q6 geometry to one O(1), one O(2), one O(3), one F(1), one F(3), one F(4), one F(5), and two equivalent F(2) atoms. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one F(1), one F(2), one F(3), one F(5), and two equivalent F(4) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with four equivalent F(3)Nd4 tetrahedra, corners with four equivalent F(5)Nd4 tetrahedra, edges with two equivalent O(2)Nd4 tetrahedra, edges with two equivalent O(3)Nd4 tetrahedra, and edges with two equivalent F(1)Nd4 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with four equivalent O(3)Nd4 tetrahedra, corners with four equivalent F(1)Nd4 tetrahedra, edges with two equivalent O(1)Nd4 tetrahedra, edges with two equivalent F(3)Nd4 tetrahedra, and edges with two equivalent F(5)Nd4 tetrahedra. In the third O site, O(3) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with four equivalent O(2)Nd4 tetrahedra, corners with four equivalent F(1)Nd4 tetrahedra, corners with four equivalent F(3)Nd4 tetrahedra, edges with two equivalent O(1)Nd4 tetrahedra, and edges with two equivalent F(5)Nd4 tetrahedra. There are five inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form FNd4 tetrahedra that share corners with four equivalent O(2)Nd4 tetrahedra, corners with four equivalent O(3)Nd4 tetrahedra, corners with four equivalent F(5)Nd4 tetrahedra, edges with two equivalent O(1)Nd4 tetrahedra, and edges with two equivalent F(3)Nd4 tetrahedra. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Nd(2) and two equivalent Nd(1) atoms. In the third F site, F(3) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form FNd4 tetrahedra that share corners with four equivalent O(1)Nd4 tetrahedra, corners with four equivalent O(3)Nd4 tetrahedra, corners with four equivalent F(5)Nd4 tetrahedra, edges with two equivalent O(2)Nd4 tetrahedra, and edges with two equivalent F(1)Nd4 tetrahedra. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Nd(1) and two equivalent Nd(2) atoms. In the fifth F site, F(5) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form FNd4 tetrahedra that share corners with four equivalent O(1)Nd4 tetrahedra, corners with four equivalent F(1)Nd4 tetrahedra, corners with four equivalent F(3)Nd4 tetrahedra, edges with two equivalent O(2)Nd4 tetrahedra, and edges with two equivalent O(3)Nd4 tetrahedra.
Nd4O3F7 crystallizes in the monoclinic P2 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted q6 geometry to one O(1), one O(2), one O(3), one F(1), one F(3), one F(4), one F(5), and two equivalent F(2) atoms. The Nd(1)-O(1) bond length is 2.38 Å. The Nd(1)-O(2) bond length is 2.54 Å. The Nd(1)-O(3) bond length is 2.52 Å. The Nd(1)-F(1) bond length is 2.56 Å. The Nd(1)-F(3) bond length is 2.44 Å. The Nd(1)-F(4) bond length is 2.50 Å. The Nd(1)-F(5) bond length is 2.41 Å. Both Nd(1)-F(2) bond lengths are 2.45 Å. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one F(1), one F(2), one F(3), one F(5), and two equivalent F(4) atoms. The Nd(2)-O(1) bond length is 2.49 Å. The Nd(2)-O(2) bond length is 2.41 Å. The Nd(2)-O(3) bond length is 2.38 Å. The Nd(2)-F(1) bond length is 2.47 Å. The Nd(2)-F(2) bond length is 2.44 Å. The Nd(2)-F(3) bond length is 2.67 Å. The Nd(2)-F(5) bond length is 2.56 Å. There is one shorter (2.44 Å) and one longer (2.47 Å) Nd(2)-F(4) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with four equivalent F(3)Nd4 tetrahedra, corners with four equivalent F(5)Nd4 tetrahedra, edges with two equivalent O(2)Nd4 tetrahedra, edges with two equivalent O(3)Nd4 tetrahedra, and edges with two equivalent F(1)Nd4 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with four equivalent O(3)Nd4 tetrahedra, corners with four equivalent F(1)Nd4 tetrahedra, edges with two equivalent O(1)Nd4 tetrahedra, edges with two equivalent F(3)Nd4 tetrahedra, and edges with two equivalent F(5)Nd4 tetrahedra. In the third O site, O(3) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with four equivalent O(2)Nd4 tetrahedra, corners with four equivalent F(1)Nd4 tetrahedra, corners with four equivalent F(3)Nd4 tetrahedra, edges with two equivalent O(1)Nd4 tetrahedra, and edges with two equivalent F(5)Nd4 tetrahedra. There are five inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form FNd4 tetrahedra that share corners with four equivalent O(2)Nd4 tetrahedra, corners with four equivalent O(3)Nd4 tetrahedra, corners with four equivalent F(5)Nd4 tetrahedra, edges with two equivalent O(1)Nd4 tetrahedra, and edges with two equivalent F(3)Nd4 tetrahedra. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Nd(2) and two equivalent Nd(1) atoms. In the third F site, F(3) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form FNd4 tetrahedra that share corners with four equivalent O(1)Nd4 tetrahedra, corners with four equivalent O(3)Nd4 tetrahedra, corners with four equivalent F(5)Nd4 tetrahedra, edges with two equivalent O(2)Nd4 tetrahedra, and edges with two equivalent F(1)Nd4 tetrahedra. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Nd(1) and two equivalent Nd(2) atoms. In the fifth F site, F(5) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form FNd4 tetrahedra that share corners with four equivalent O(1)Nd4 tetrahedra, corners with four equivalent F(1)Nd4 tetrahedra, corners with four equivalent F(3)Nd4 tetrahedra, edges with two equivalent O(2)Nd4 tetrahedra, and edges with two equivalent O(3)Nd4 tetrahedra.