Zr2As3Se crystallizes in the tetragonal P4mm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 9-coordinate geometry to one As(2), four equivalent As(1), and four equivalent Se(1) atoms. In the second Zr site, Zr(2) is bonded in a 9-coordinate geometry to four equivalent As(1), four equivalent As(2), and one Se(1) atom. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), and four equivalent As(1) atoms. In the second As site, As(2) is bonded to one Zr(1) and four equivalent Zr(2) atoms to form distorted AsZr5 trigonal bipyramids that share corners with four equivalent As(2)Zr5 trigonal bipyramids, edges with four equivalent As(2)Zr5 trigonal bipyramids, and edges with four equivalent Se(1)Zr5 trigonal bipyramids. Se(1) is bonded to one Zr(2) and four equivalent Zr(1) atoms to form distorted SeZr5 trigonal bipyramids that share corners with four equivalent Se(1)Zr5 trigonal bipyramids, edges with four equivalent As(2)Zr5 trigonal bipyramids, and edges with four equivalent Se(1)Zr5 trigonal bipyramids.
Zr2As3Se crystallizes in the tetragonal P4mm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 9-coordinate geometry to one As(2), four equivalent As(1), and four equivalent Se(1) atoms. The Zr(1)-As(2) bond length is 2.93 Å. All Zr(1)-As(1) bond lengths are 2.87 Å. All Zr(1)-Se(1) bond lengths are 2.86 Å. In the second Zr site, Zr(2) is bonded in a 9-coordinate geometry to four equivalent As(1), four equivalent As(2), and one Se(1) atom. All Zr(2)-As(1) bond lengths are 2.89 Å. All Zr(2)-As(2) bond lengths are 2.86 Å. The Zr(2)-Se(1) bond length is 2.91 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), and four equivalent As(1) atoms. All As(1)-As(1) bond lengths are 2.71 Å. In the second As site, As(2) is bonded to one Zr(1) and four equivalent Zr(2) atoms to form distorted AsZr5 trigonal bipyramids that share corners with four equivalent As(2)Zr5 trigonal bipyramids, edges with four equivalent As(2)Zr5 trigonal bipyramids, and edges with four equivalent Se(1)Zr5 trigonal bipyramids. Se(1) is bonded to one Zr(2) and four equivalent Zr(1) atoms to form distorted SeZr5 trigonal bipyramids that share corners with four equivalent Se(1)Zr5 trigonal bipyramids, edges with four equivalent As(2)Zr5 trigonal bipyramids, and edges with four equivalent Se(1)Zr5 trigonal bipyramids.