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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaIn2Cu by Materials Project

CaCuIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to three equivalent Cu and ten equivalent In atoms. There are one shorter (3.04 Å) and two longer (3.26 Å) Ca–Cu bond lengths. There are a spread of Ca–In bond distances ranging from 3.28–3.53 Å. Cu is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent In atoms. There are two shorter (2.74 Å) and four longer (2.81 Å) Cu–In bond lengths. In is bonded in a 12-coordinate geometry to five equivalent Ca and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaInCu4 by Materials Project

CaCu4In crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve equivalent Cu and four equivalent In atoms. All Ca–Cu bond lengths are 3.01 Å. All Ca–In bond lengths are 3.14 Å. Cu is bonded to three equivalent Ca, six equivalent Cu, and three equivalent In atoms to form a mixture of face, edge, and corner-sharing CuCa3In3Cu6 cuboctahedra. There are three shorter (2.55 Å) and three longer (2.58 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 3.01 Å. In is bonded in a 4-coordinate geometry to four equivalent Ca and twelve equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(InCu)6 by Materials Project

Ca(CuIn)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to twelve Cu and eight In atoms. There are four shorter (3.54 Å) and eight longer (3.56 Å) Ca–Cu bond lengths. There are a spread of Ca–In bond distances ranging from 3.12–3.27 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Ca, four Cu, and six In atoms to form a mixture of distorted face, edge, and corner-sharing CuCa2In6Cu4 cuboctahedra. There are two shorter (2.71 Å) and two longer (2.78 Å) Cu–Cu bond lengths. There are two shorter (2.76 Å) and four longer (2.83 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded to two equivalent Ca, four equivalent Cu, and six In atoms to form a mixture of distorted face, edge, and corner-sharing CuCa2In6Cu4 cuboctahedra. There are a spread of Cu–In bond distances ranging from 2.77–2.94 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to one Ca, six Cu, and one In atom. The In–In bond length is 2.98 Å. In the second In site, In is bonded in a 10-coordinate geometry to one Ca and six Cu atoms. In the third In site, In is bonded in a 8-coordinate geometry to two equivalent Ca and six Cu atoms.

36 MATERIALS SCIENCE↗