Nd(ZnAs)3 crystallizes in the monoclinic Pm space group. Nd(1) is bonded to three equivalent As(1) and three equivalent As(2) atoms to form NdAs6 octahedra that share corners with three equivalent Zn(1)As4 tetrahedra, corners with three equivalent Zn(2)As4 tetrahedra, edges with six equivalent Nd(1)As6 octahedra, edges with three equivalent Zn(1)As4 tetrahedra, and edges with three equivalent Zn(2)As4 tetrahedra. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one As(4) and three equivalent As(2) atoms to form ZnAs4 tetrahedra that share corners with three equivalent Nd(1)As6 octahedra, corners with seven equivalent Zn(1)As4 tetrahedra, and edges with three equivalent Nd(1)As6 octahedra. The corner-sharing octahedral tilt angles are 17°. In the second Zn site, Zn(2) is bonded to one As(3) and three equivalent As(1) atoms to form ZnAs4 tetrahedra that share corners with three equivalent Nd(1)As6 octahedra, corners with seven equivalent Zn(2)As4 tetrahedra, and edges with three equivalent Nd(1)As6 octahedra. The corner-sharing octahedral tilt angles are 17°. In the third Zn site, Zn(3) is bonded in a trigonal planar geometry to three equivalent As(3) atoms. In the fourth Zn site, Zn(4) is bonded in a trigonal planar geometry to three equivalent As(4) atoms. There are four inequivalent As sites. In the first As site, As(1) is bonded to three equivalent Nd(1) and three equivalent Zn(2) atoms to form distorted AsNd3Zn3 octahedra that share corners with three equivalent As(2)Nd3Zn3 octahedra, corners with three equivalent As(3)Zn5 trigonal bipyramids, edges with three equivalent As(2)Nd3Zn3 octahedra, and edges with six equivalent As(1)Nd3Zn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second As site, As(2) is bonded to three equivalent Nd(1) and three equivalent Zn(1) atoms to form distorted AsNd3Zn3 octahedra that share corners with three equivalent As(1)Nd3Zn3 octahedra, corners with three equivalent As(4)Zn5 trigonal bipyramids, edges with three equivalent As(1)Nd3Zn3 octahedra, and edges with six equivalent As(2)Nd3Zn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third As site, As(3) is bonded to two equivalent Zn(2) and three equivalent Zn(3) atoms to form AsZn5 trigonal bipyramids that share corners with six equivalent As(1)Nd3Zn3 octahedra and corners with six equivalent As(3)Zn5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-78°. In the fourth As site, As(4) is bonded to two equivalent Zn(1) and three equivalent Zn(4) atoms to form AsZn5 trigonal bipyramids that share corners with six equivalent As(2)Nd3Zn3 octahedra and corners with six equivalent As(4)Zn5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-77°.
Nd(ZnAs)3 crystallizes in the monoclinic Pm space group. Nd(1) is bonded to three equivalent As(1) and three equivalent As(2) atoms to form NdAs6 octahedra that share corners with three equivalent Zn(1)As4 tetrahedra, corners with three equivalent Zn(2)As4 tetrahedra, edges with six equivalent Nd(1)As6 octahedra, edges with three equivalent Zn(1)As4 tetrahedra, and edges with three equivalent Zn(2)As4 tetrahedra. There is one shorter (2.99 Å) and two longer (3.01 Å) Nd(1)-As(1) bond lengths. There is one shorter (2.99 Å) and two longer (3.01 Å) Nd(1)-As(2) bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one As(4) and three equivalent As(2) atoms to form ZnAs4 tetrahedra that share corners with three equivalent Nd(1)As6 octahedra, corners with seven equivalent Zn(1)As4 tetrahedra, and edges with three equivalent Nd(1)As6 octahedra. The corner-sharing octahedral tilt angles are 17°. The Zn(1)-As(4) bond length is 2.50 Å. There is one shorter (2.53 Å) and two longer (2.56 Å) Zn(1)-As(2) bond lengths. In the second Zn site, Zn(2) is bonded to one As(3) and three equivalent As(1) atoms to form ZnAs4 tetrahedra that share corners with three equivalent Nd(1)As6 octahedra, corners with seven equivalent Zn(2)As4 tetrahedra, and edges with three equivalent Nd(1)As6 octahedra. The corner-sharing octahedral tilt angles are 17°. The Zn(2)-As(3) bond length is 2.50 Å. There is one shorter (2.54 Å) and two longer (2.56 Å) Zn(2)-As(1) bond lengths. In the third Zn site, Zn(3) is bonded in a trigonal planar geometry to three equivalent As(3) atoms. There are two shorter (2.39 Å) and one longer (2.43 Å) Zn(3)-As(3) bond length. In the fourth Zn site, Zn(4) is bonded in a trigonal planar geometry to three equivalent As(4) atoms. There are two shorter (2.39 Å) and one longer (2.43 Å) Zn(4)-As(4) bond length. There are four inequivalent As sites. In the first As site, As(1) is bonded to three equivalent Nd(1) and three equivalent Zn(2) atoms to form distorted AsNd3Zn3 octahedra that share corners with three equivalent As(2)Nd3Zn3 octahedra, corners with three equivalent As(3)Zn5 trigonal bipyramids, edges with three equivalent As(2)Nd3Zn3 octahedra, and edges with six equivalent As(1)Nd3Zn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second As site, As(2) is bonded to three equivalent Nd(1) and three equivalent Zn(1) atoms to form distorted AsNd3Zn3 octahedra that share corners with three equivalent As(1)Nd3Zn3 octahedra, corners with three equivalent As(4)Zn5 trigonal bipyramids, edges with three equivalent As(1)Nd3Zn3 octahedra, and edges with six equivalent As(2)Nd3Zn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third As site, As(3) is bonded to two equivalent Zn(2) and three equivalent Zn(3) atoms to form AsZn5 trigonal bipyramids that share corners with six equivalent As(1)Nd3Zn3 octahedra and corners with six equivalent As(3)Zn5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-78°. In the fourth As site, As(4) is bonded to two equivalent Zn(1) and three equivalent Zn(4) atoms to form AsZn5 trigonal bipyramids that share corners with six equivalent As(2)Nd3Zn3 octahedra and corners with six equivalent As(4)Zn5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-77°.