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DOE OSTI2020

Materials Data on Ca2In by Materials Project

Ca2In is Cotunnite structured and 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 5-coordinate geometry to five equivalent In atoms. There are a spread of Ca–In bond distances ranging from 3.40–3.71 Å. In the second Ca site, Ca is bonded to four equivalent In atoms to form a mixture of distorted edge and corner-sharing CaIn4 tetrahedra. There are a spread of Ca–In bond distances ranging from 3.25–3.31 Å. In is bonded in a 9-coordinate geometry to nine Ca atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca2IN by Materials Project

Ca2NI is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to three equivalent N3- and three equivalent I1- atoms. All Ca–N bond lengths are 2.51 Å. All Ca–I bond lengths are 3.30 Å. N3- is bonded to six equivalent Ca2+ atoms to form edge-sharing NCa6 octahedra. I1- is bonded in a 6-coordinate geometry to six equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗