Zr2Se crystallizes in the orthorhombic Pnnm space group. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to two equivalent Se(2) and two equivalent Se(3) atoms. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to two equivalent Se(1) and two equivalent Se(3) atoms. In the third Zr site, Zr(3) is bonded in a 3-coordinate geometry to one Se(1) and two equivalent Se(2) atoms. In the fourth Zr site, Zr(4) is bonded in a distorted T-shaped geometry to one Se(1), one Se(2), and one Se(3) atom. In the fifth Zr site, Zr(5) is bonded to one Se(3), two equivalent Se(1), and two equivalent Se(2) atoms to form distorted edge-sharing ZrSe5 trigonal bipyramids. In the sixth Zr site, Zr(6) is bonded in a 4-coordinate geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. There are three inequivalent Se sites. In the first Se site, Se(3) is bonded to one Zr(4), one Zr(5), one Zr(6), two equivalent Zr(1), and two equivalent Zr(2) atoms to form distorted edge-sharing SeZr7 pentagonal bipyramids. In the second Se site, Se(1) is bonded in a 8-coordinate geometry to one Zr(3), one Zr(4), two equivalent Zr(2), two equivalent Zr(5), and two equivalent Zr(6) atoms. In the third Se site, Se(2) is bonded in a 8-coordinate geometry to one Zr(4), one Zr(6), two equivalent Zr(1), two equivalent Zr(3), and two equivalent Zr(5) atoms.
Zr2Se crystallizes in the orthorhombic Pnnm space group. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to two equivalent Se(2) and two equivalent Se(3) atoms. Both Zr(1)-Se(2) bond lengths are 2.78 Å. Both Zr(1)-Se(3) bond lengths are 2.75 Å. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to two equivalent Se(1) and two equivalent Se(3) atoms. Both Zr(2)-Se(1) bond lengths are 2.76 Å. Both Zr(2)-Se(3) bond lengths are 2.77 Å. In the third Zr site, Zr(3) is bonded in a 3-coordinate geometry to one Se(1) and two equivalent Se(2) atoms. The Zr(3)-Se(1) bond length is 2.88 Å. Both Zr(3)-Se(2) bond lengths are 2.75 Å. In the fourth Zr site, Zr(4) is bonded in a distorted T-shaped geometry to one Se(1), one Se(2), and one Se(3) atom. The Zr(4)-Se(1) bond length is 2.95 Å. The Zr(4)-Se(2) bond length is 2.85 Å. The Zr(4)-Se(3) bond length is 2.81 Å. In the fifth Zr site, Zr(5) is bonded to one Se(3), two equivalent Se(1), and two equivalent Se(2) atoms to form distorted edge-sharing ZrSe5 trigonal bipyramids. The Zr(5)-Se(3) bond length is 2.74 Å. Both Zr(5)-Se(1) bond lengths are 2.77 Å. Both Zr(5)-Se(2) bond lengths are 2.75 Å. In the sixth Zr site, Zr(6) is bonded in a 4-coordinate geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. The Zr(6)-Se(2) bond length is 2.94 Å. The Zr(6)-Se(3) bond length is 2.74 Å. Both Zr(6)-Se(1) bond lengths are 2.81 Å. There are three inequivalent Se sites. In the first Se site, Se(3) is bonded to one Zr(4), one Zr(5), one Zr(6), two equivalent Zr(1), and two equivalent Zr(2) atoms to form distorted edge-sharing SeZr7 pentagonal bipyramids. In the second Se site, Se(1) is bonded in a 8-coordinate geometry to one Zr(3), one Zr(4), two equivalent Zr(2), two equivalent Zr(5), and two equivalent Zr(6) atoms. In the third Se site, Se(2) is bonded in a 8-coordinate geometry to one Zr(4), one Zr(6), two equivalent Zr(1), two equivalent Zr(3), and two equivalent Zr(5) atoms.