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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaPt5 by Materials Project

CaPt5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to eighteen Pt+0.40- atoms. There are six shorter (3.12 Å) and twelve longer (3.49 Å) Ca–Pt bond lengths. There are two inequivalent Pt+0.40- sites. In the first Pt+0.40- site, Pt+0.40- is bonded in a 3-coordinate geometry to three equivalent Ca2+ and six equivalent Pt+0.40- atoms. All Pt–Pt bond lengths are 2.71 Å. In the second Pt+0.40- site, Pt+0.40- is bonded to four equivalent Ca2+ and eight Pt+0.40- atoms to form a mixture of face, edge, and corner-sharing PtCa4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPt2 by Materials Project

CaPt2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve equivalent Pt atoms. All Ca–Pt bond lengths are 3.20 Å. Pt is bonded to six equivalent Ca and six equivalent Pt atoms to form a mixture of face, edge, and corner-sharing PtCa6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Pt3 by Materials Project

Ca5Pt3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six Pt atoms. There are a spread of Ca–Pt bond distances ranging from 3.00–3.44 Å. In the second Ca site, Ca is bonded to four equivalent Pt atoms to form distorted edge-sharing CaPt4 tetrahedra. All Ca–Pt bond lengths are 2.94 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to ten Ca atoms. In the second Pt site, Pt is bonded in a 10-coordinate geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗