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Ca2InPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2InPb ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one In and one Pb atom. The Ca–In bond length is 3.20 Å. The Ca–Pb bond length is 3.15 Å. In is bonded in a linear geometry to two equivalent Ca atoms. Pb is bonded in a linear geometry to two equivalent Ca atoms.
Ca2InPb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent In and four equivalent Pb atoms. All Ca–In bond lengths are 3.38 Å. All Ca–Pb bond lengths are 3.38 Å. In is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Pb is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.