La2ZrSe5 crystallizes in the orthorhombic Pnma space group. La(1) is bonded in a 9-coordinate geometry to two equivalent Se(2), two equivalent Se(3), two equivalent Se(4), and three equivalent Se(1) atoms. Zr(1) is bonded to one Se(2), one Se(3), one Se(4), and four equivalent Se(1) atoms to form distorted edge-sharing ZrSe7 pentagonal bipyramids. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to three equivalent La(1) and two equivalent Zr(1) atoms. In the second Se site, Se(2) is bonded to four equivalent La(1) and one Zr(1) atom to form a mixture of distorted corner and edge-sharing SeLa4Zr trigonal bipyramids. In the third Se site, Se(3) is bonded to four equivalent La(1) and one Zr(1) atom to form a mixture of corner, edge, and face-sharing SeLa4Zr trigonal bipyramids. In the fourth Se site, Se(4) is bonded to four equivalent La(1) and one Zr(1) atom to form a mixture of distorted corner, edge, and face-sharing SeLa4Zr trigonal bipyramids.
La2ZrSe5 crystallizes in the orthorhombic Pnma space group. La(1) is bonded in a 9-coordinate geometry to two equivalent Se(2), two equivalent Se(3), two equivalent Se(4), and three equivalent Se(1) atoms. There is one shorter (3.11 Å) and one longer (3.18 Å) La(1)-Se(2) bond length. There is one shorter (3.03 Å) and one longer (3.08 Å) La(1)-Se(3) bond length. There is one shorter (3.08 Å) and one longer (3.10 Å) La(1)-Se(4) bond length. There are a spread of La(1)-Se(1) bond distances ranging from 3.19-3.67 Å. Zr(1) is bonded to one Se(2), one Se(3), one Se(4), and four equivalent Se(1) atoms to form distorted edge-sharing ZrSe7 pentagonal bipyramids. The Zr(1)-Se(2) bond length is 2.77 Å. The Zr(1)-Se(3) bond length is 2.87 Å. The Zr(1)-Se(4) bond length is 2.72 Å. There are two shorter (2.69 Å) and two longer (2.87 Å) Zr(1)-Se(1) bond lengths. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to three equivalent La(1) and two equivalent Zr(1) atoms. In the second Se site, Se(2) is bonded to four equivalent La(1) and one Zr(1) atom to form a mixture of distorted corner and edge-sharing SeLa4Zr trigonal bipyramids. In the third Se site, Se(3) is bonded to four equivalent La(1) and one Zr(1) atom to form a mixture of corner, edge, and face-sharing SeLa4Zr trigonal bipyramids. In the fourth Se site, Se(4) is bonded to four equivalent La(1) and one Zr(1) atom to form a mixture of distorted corner, edge, and face-sharing SeLa4Zr trigonal bipyramids.