NdF3 crystallizes in the hexagonal P6_322 space group. Nd(1) is bonded in a 12-coordinate geometry to two equivalent F(2), two equivalent F(3), and eight equivalent F(1) atoms. There are three inequivalent F sites. In the first F site, F(2) is bonded in a trigonal planar geometry to three equivalent Nd(1) atoms. In the second F site, F(1) is bonded to four equivalent Nd(1) atoms to form distorted FNd4 tetrahedra that share corners with three equivalent F(3)Nd6 octahedra, corners with nineteen equivalent F(1)Nd4 tetrahedra,  an edgeedge with one F(3)Nd6 octahedra, edges with three equivalent F(1)Nd4 tetrahedra,  a faceface with one F(3)Nd6 octahedra, and  a faceface with one F(1)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-64°. In the third F site, F(3) is bonded to six equivalent Nd(1) atoms to form FNd6 octahedra that share corners with eighteen equivalent F(1)Nd4 tetrahedra, edges with six equivalent F(1)Nd4 tetrahedra, faces with two equivalent F(3)Nd6 octahedra, and faces with six equivalent F(1)Nd4 tetrahedra.
NdF3 crystallizes in the hexagonal P6_322 space group. Nd(1) is bonded in a 12-coordinate geometry to two equivalent F(2), two equivalent F(3), and eight equivalent F(1) atoms. Both Nd(1)-F(2) bond lengths are 2.38 Å. Both Nd(1)-F(3) bond lengths are 2.94 Å. There are a spread of Nd(1)-F(1) bond distances ranging from 2.37-2.71 Å. There are three inequivalent F sites. In the first F site, F(2) is bonded in a trigonal planar geometry to three equivalent Nd(1) atoms. In the second F site, F(1) is bonded to four equivalent Nd(1) atoms to form distorted FNd4 tetrahedra that share corners with three equivalent F(3)Nd6 octahedra, corners with nineteen equivalent F(1)Nd4 tetrahedra,  an edgeedge with one F(3)Nd6 octahedra, edges with three equivalent F(1)Nd4 tetrahedra,  a faceface with one F(3)Nd6 octahedra, and  a faceface with one F(1)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-64°. In the third F site, F(3) is bonded to six equivalent Nd(1) atoms to form FNd6 octahedra that share corners with eighteen equivalent F(1)Nd4 tetrahedra, edges with six equivalent F(1)Nd4 tetrahedra, faces with two equivalent F(3)Nd6 octahedra, and faces with six equivalent F(1)Nd4 tetrahedra.