Materials Data on La23Cd4Ir7 by Materials Project

La23Ir7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two Cd atoms. Both La–Ir bond lengths are 2.92 Å. There are one shorter (3.72 Å) and one longer (3.77 Å) La–Cd bond lengths. In the second La site, La is bonded in a 3-coordinate geometry to three Ir atoms. There are two shorter (2.99 Å) and one longer (3.07 Å) La–Ir bond lengths. In the third La site, La is bonded in a distorted bent 150 degrees geometry to two Ir and two equivalent Cd atoms. There are one shorter (2.88 Å) and one longer (2.93 Å) La–Ir bond lengths. Both La–Cd bond lengths are 3.72 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to three Ir and three Cd atoms. There are two shorter (2.95 Å) and one longer (2.99 Å) La–Ir bond lengths. There are two shorter (3.64 Å) and one longer (3.67 Å) La–Cd bond lengths. In the fifth La site, La is bonded in a 3-coordinate geometry to two equivalent Ir and one Cd atom. Both La–Ir bond lengths are 3.67 Å. The La–Cd bond length is 3.45 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All La–Ir bond lengths are 2.99 Å. In the seventh La site, La is bonded in a 2-coordinate geometry to four Ir and one Cd atom. There are two shorter (2.93 Å) and two longer (3.68 Å) La–Ir bond lengths. The La–Cd bond length is 3.48 Å. In the eighth La site, La is bonded in a 4-coordinate geometry to two Ir and two equivalent Cd atoms. There are one shorter (3.51 Å) and one longer (3.65 Å) La–Ir bond lengths. Both La–Cd bond lengths are 3.48 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All La–Ir bond lengths are 2.94 Å. All La–Cd bond lengths are 3.67 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine La atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight La atoms. In the third Ir site, Ir is bonded in a 6-coordinate geometry to nine La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å. In the second Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted corner and face-sharing CdLa9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.24 Å.