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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaIn4Ir by Materials Project

CaIrIn4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to one Ir and twelve In atoms. The Ca–Ir bond length is 3.06 Å. There are a spread of Ca–In bond distances ranging from 3.33–3.76 Å. Ir is bonded in a 9-coordinate geometry to one Ca and eight In atoms. There are a spread of Ir–In bond distances ranging from 2.65–2.93 Å. There are three inequivalent In sites. In the first In site, In is bonded in a linear geometry to two equivalent Ca and two equivalent Ir atoms. In the second In site, In is bonded in a 2-coordinate geometry to four equivalent Ca and two equivalent Ir atoms. In the third In site, In is bonded in a distorted square co-planar geometry to two equivalent Ca and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaIn2Ir by Materials Project

CaIrIn2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to three Ir and ten In atoms. There are a spread of Ca–Ir bond distances ranging from 2.98–3.18 Å. There are a spread of Ca–In bond distances ranging from 3.35–3.53 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to three Ir and ten In atoms. There are a spread of Ca–Ir bond distances ranging from 3.07–3.25 Å. There are a spread of Ca–In bond distances ranging from 3.32–3.61 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three Ca and six In atoms. There are a spread of Ir–In bond distances ranging from 2.76–2.83 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to three Ca and six In atoms. There are a spread of Ir–In bond distances ranging from 2.78–2.82 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Ca, three Ir, and four In atoms. There are a spread of In–In bond distances ranging from 3.12–3.28 Å. In the second In site, In is bonded in a 12-coordinate geometry to five Ca, three Ir, and four In atoms. There are one shorter (3.19 Å) and two longer (3.23 Å) In–In bond lengths.

36 MATERIALS SCIENCE↗