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DOE OSTI2020

Materials Data on Ca5Ir by Materials Project

Ca5Ir crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ca5Ir sheets oriented in the (0, 0, 1) direction. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.85 Å) and one longer (2.90 Å) Ca–Ir bond lengths. In the second Ca site, Ca is bonded in a single-bond geometry to one Ir atom. The Ca–Ir bond length is 3.16 Å. In the third Ca site, Ca is bonded in a water-like geometry to two equivalent Ir atoms. There are one shorter (2.95 Å) and one longer (3.00 Å) Ca–Ir bond lengths. Ir is bonded in a 8-coordinate geometry to eight Ca atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaIr2 by Materials Project

CaIr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve equivalent Ir atoms. All Ca–Ir bond lengths are 3.15 Å. Ir is bonded to six equivalent Ca and six equivalent Ir atoms to form a mixture of corner, edge, and face-sharing IrCa6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.68 Å.

36 MATERIALS SCIENCE↗