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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2Ca by Materials Project

CaLi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li is bonded to six equivalent Li and six equivalent Ca atoms to form a mixture of edge, face, and corner-sharing LiLi6Ca6 cuboctahedra. All Li–Li bond lengths are 3.09 Å. All Li–Ca bond lengths are 3.62 Å. Ca is bonded in a 12-coordinate geometry to twelve equivalent Li and four equivalent Ca atoms. All Ca–Ca bond lengths are 3.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ca by Materials Project

CaLi2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six Li and six equivalent Ca atoms to form a mixture of edge, face, and corner-sharing LiLi6Ca6 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.07–3.09 Å. There are four shorter (3.61 Å) and two longer (3.62 Å) Li–Ca bond lengths. In the second Li site, Li is bonded to six equivalent Li and six equivalent Ca atoms to form a mixture of edge, face, and corner-sharing LiLi6Ca6 cuboctahedra. All Li–Ca bond lengths are 3.61 Å. Ca is bonded in a 12-coordinate geometry to twelve Li and four equivalent Ca atoms. There are three shorter (3.77 Å) and one longer (3.78 Å) Ca–Ca bond lengths.

36 MATERIALS SCIENCE↗