La3IrBr3 crystallizes in the monoclinic C2 space group. There are six inequivalent La sites. In the first La site, La(1) is bonded to one Ir(1), one Ir(2), one Br(3), one Br(4), and two equivalent Br(1) atoms to form a mixture of edge and corner-sharing LaIr2Br4 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the second La site, La(2) is bonded to one Ir(1), one Ir(2), one Br(3), one Br(4), and two equivalent Br(2) atoms to form a mixture of edge and corner-sharing LaIr2Br4 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the third La site, La(3) is bonded to two equivalent Ir(2), one Br(1), one Br(2), one Br(5), and one Br(6) atom to form a mixture of edge and corner-sharing LaIr2Br4 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the fourth La site, La(4) is bonded to two equivalent Ir(1), one Br(1), one Br(2), one Br(5), and one Br(6) atom to form a mixture of edge and corner-sharing LaIr2Br4 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the fifth La site, La(5) is bonded to one Ir(1), one Ir(2), one Br(3), one Br(4), and two equivalent Br(5) atoms to form a mixture of edge and corner-sharing LaIr2Br4 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the sixth La site, La(6) is bonded to one Ir(1), one Ir(2), one Br(3), one Br(4), and two equivalent Br(6) atoms to form a mixture of edge and corner-sharing LaIr2Br4 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one La(1), one La(2), one La(5), one La(6), and two equivalent La(4) atoms to form edge-sharing IrLa6 octahedra. In the second Ir site, Ir(2) is bonded to one La(1), one La(2), one La(5), one La(6), and two equivalent La(3) atoms to form edge-sharing IrLa6 octahedra. There are six inequivalent Br sites. In the first Br site, Br(1) is bonded in a rectangular see-saw-like geometry to one La(3), one La(4), and two equivalent La(1) atoms. In the second Br site, Br(2) is bonded in a rectangular see-saw-like geometry to one La(3), one La(4), and two equivalent La(2) atoms. In the third Br site, Br(3) is bonded in a rectangular see-saw-like geometry to one La(1), one La(2), one La(5), and one La(6) atom. In the fourth Br site, Br(4) is bonded in a rectangular see-saw-like geometry to one La(1), one La(2), one La(5), and one La(6) atom. In the fifth Br site, Br(5) is bonded in a rectangular see-saw-like geometry to one La(3), one La(4), and two equivalent La(5) atoms. In the sixth Br site, Br(6) is bonded in a rectangular see-saw-like geometry to one La(3), one La(4), and two equivalent La(6) atoms.
La3IrBr3 crystallizes in the monoclinic C2 space group. There are six inequivalent La sites. In the first La site, La(1) is bonded to one Ir(1), one Ir(2), one Br(3), one Br(4), and two equivalent Br(1) atoms to form a mixture of edge and corner-sharing LaIr2Br4 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. The La(1)-Ir(1) bond length is 2.85 Å. The La(1)-Ir(2) bond length is 2.87 Å. The La(1)-Br(3) bond length is 3.27 Å. The La(1)-Br(4) bond length is 3.16 Å. There is one shorter (3.16 Å) and one longer (3.27 Å) La(1)-Br(1) bond length. In the second La site, La(2) is bonded to one Ir(1), one Ir(2), one Br(3), one Br(4), and two equivalent Br(2) atoms to form a mixture of edge and corner-sharing LaIr2Br4 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. The La(2)-Ir(1) bond length is 2.88 Å. The La(2)-Ir(2) bond length is 2.85 Å. The La(2)-Br(3) bond length is 3.16 Å. The La(2)-Br(4) bond length is 3.27 Å. There is one shorter (3.16 Å) and one longer (3.27 Å) La(2)-Br(2) bond length. In the third La site, La(3) is bonded to two equivalent Ir(2), one Br(1), one Br(2), one Br(5), and one Br(6) atom to form a mixture of edge and corner-sharing LaIr2Br4 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There is one shorter (2.87 Å) and one longer (2.90 Å) La(3)-Ir(2) bond length. The La(3)-Br(1) bond length is 3.27 Å. The La(3)-Br(2) bond length is 3.14 Å. The La(3)-Br(5) bond length is 3.28 Å. The La(3)-Br(6) bond length is 3.14 Å. In the fourth La site, La(4) is bonded to two equivalent Ir(1), one Br(1), one Br(2), one Br(5), and one Br(6) atom to form a mixture of edge and corner-sharing LaIr2Br4 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There is one shorter (2.88 Å) and one longer (2.90 Å) La(4)-Ir(1) bond length. The La(4)-Br(1) bond length is 3.14 Å. The La(4)-Br(2) bond length is 3.27 Å. The La(4)-Br(5) bond length is 3.14 Å. The La(4)-Br(6) bond length is 3.28 Å. In the fifth La site, La(5) is bonded to one Ir(1), one Ir(2), one Br(3), one Br(4), and two equivalent Br(5) atoms to form a mixture of edge and corner-sharing LaIr2Br4 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. The La(5)-Ir(1) bond length is 2.85 Å. The La(5)-Ir(2) bond length is 2.90 Å. The La(5)-Br(3) bond length is 3.27 Å. The La(5)-Br(4) bond length is 3.14 Å. There is one shorter (3.15 Å) and one longer (3.27 Å) La(5)-Br(5) bond length. In the sixth La site, La(6) is bonded to one Ir(1), one Ir(2), one Br(3), one Br(4), and two equivalent Br(6) atoms to form a mixture of edge and corner-sharing LaIr2Br4 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. The La(6)-Ir(1) bond length is 2.90 Å. The La(6)-Ir(2) bond length is 2.85 Å. The La(6)-Br(3) bond length is 3.15 Å. The La(6)-Br(4) bond length is 3.27 Å. There is one shorter (3.15 Å) and one longer (3.28 Å) La(6)-Br(6) bond length. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one La(1), one La(2), one La(5), one La(6), and two equivalent La(4) atoms to form edge-sharing IrLa6 octahedra. In the second Ir site, Ir(2) is bonded to one La(1), one La(2), one La(5), one La(6), and two equivalent La(3) atoms to form edge-sharing IrLa6 octahedra. There are six inequivalent Br sites. In the first Br site, Br(1) is bonded in a rectangular see-saw-like geometry to one La(3), one La(4), and two equivalent La(1) atoms. In the second Br site, Br(2) is bonded in a rectangular see-saw-like geometry to one La(3), one La(4), and two equivalent La(2) atoms. In the third Br site, Br(3) is bonded in a rectangular see-saw-like geometry to one La(1), one La(2), one La(5), and one La(6) atom. In the fourth Br site, Br(4) is bonded in a rectangular see-saw-like geometry to one La(1), one La(2), one La(5), and one La(6) atom. In the fifth Br site, Br(5) is bonded in a rectangular see-saw-like geometry to one La(3), one La(4), and two equivalent La(5) atoms. In the sixth Br site, Br(6) is bonded in a rectangular see-saw-like geometry to one La(3), one La(4), and two equivalent La(6) atoms.