Materials Data on Ca(InCu)6 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1695442· OSTI ID:1695442

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1695442
• Report Number(s): mp-1227648
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca(InCu)6
Ca-Cu-In
crystal structure