SrZrSe3 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to one Se(1), three equivalent Se(2), and four equivalent Se(3) atoms. Zr(1) is bonded to one Se(3), two equivalent Se(2), and three equivalent Se(1) atoms to form edge-sharing ZrSe6 octahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted rectangular see-saw-like geometry to one Sr(1) and three equivalent Zr(1) atoms. In the second Se site, Se(2) is bonded to three equivalent Sr(1) and two equivalent Zr(1) atoms to form distorted SeSr3Zr2 trigonal bipyramids that share corners with six equivalent Se(3)Sr4Zr square pyramids, edges with four equivalent Se(3)Sr4Zr square pyramids, and edges with four equivalent Se(2)Sr3Zr2 trigonal bipyramids. In the third Se site, Se(3) is bonded to four equivalent Sr(1) and one Zr(1) atom to form distorted SeSr4Zr square pyramids that share corners with four equivalent Se(3)Sr4Zr square pyramids, corners with six equivalent Se(2)Sr3Zr2 trigonal bipyramids, edges with four equivalent Se(3)Sr4Zr square pyramids, and edges with four equivalent Se(2)Sr3Zr2 trigonal bipyramids.
SrZrSe3 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to one Se(1), three equivalent Se(2), and four equivalent Se(3) atoms. The Sr(1)-Se(1) bond length is 3.21 Å. There are two shorter (3.27 Å) and one longer (3.45 Å) Sr(1)-Se(2) bond length. There are two shorter (3.21 Å) and two longer (3.25 Å) Sr(1)-Se(3) bond lengths. Zr(1) is bonded to one Se(3), two equivalent Se(2), and three equivalent Se(1) atoms to form edge-sharing ZrSe6 octahedra. The Zr(1)-Se(3) bond length is 2.61 Å. Both Zr(1)-Se(2) bond lengths are 2.72 Å. There are two shorter (2.73 Å) and one longer (2.78 Å) Zr(1)-Se(1) bond length. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted rectangular see-saw-like geometry to one Sr(1) and three equivalent Zr(1) atoms. In the second Se site, Se(2) is bonded to three equivalent Sr(1) and two equivalent Zr(1) atoms to form distorted SeSr3Zr2 trigonal bipyramids that share corners with six equivalent Se(3)Sr4Zr square pyramids, edges with four equivalent Se(3)Sr4Zr square pyramids, and edges with four equivalent Se(2)Sr3Zr2 trigonal bipyramids. In the third Se site, Se(3) is bonded to four equivalent Sr(1) and one Zr(1) atom to form distorted SeSr4Zr square pyramids that share corners with four equivalent Se(3)Sr4Zr square pyramids, corners with six equivalent Se(2)Sr3Zr2 trigonal bipyramids, edges with four equivalent Se(3)Sr4Zr square pyramids, and edges with four equivalent Se(2)Sr3Zr2 trigonal bipyramids.