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DOE OSTI2020

Materials Data on CaSn2Ir by Materials Project

CaIrSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to three equivalent Ir and ten equivalent Sn atoms. There are one shorter (3.06 Å) and two longer (3.24 Å) Ca–Ir bond lengths. There are a spread of Ca–Sn bond distances ranging from 3.26–3.54 Å. Ir is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Sn atoms. There are two shorter (2.76 Å) and four longer (2.78 Å) Ir–Sn bond lengths. Sn is bonded in a 12-coordinate geometry to five equivalent Ca and three equivalent Ir atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca3Sn13Ir4 by Materials Project

Ca3Ir4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Ir and twelve equivalent Sn atoms. All Ca–Ir bond lengths are 3.48 Å. There are four shorter (3.47 Å) and eight longer (3.48 Å) Ca–Sn bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Ca and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.70 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Ca, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 3.34 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.

36 MATERIALS SCIENCE↗