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DOE OSTI2020

Materials Data on Li3Ca by Materials Project

Li3Ca is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ca atoms. All Li–Li bond lengths are 3.24 Å. All Li–Ca bond lengths are 3.24 Å. In the second Li site, Li is bonded in a distorted body-centered cubic geometry to eight equivalent Li atoms. Ca is bonded in a body-centered cubic geometry to eight equivalent Li atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Ca by Materials Project

Li3Ca crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to four equivalent Li and four equivalent Ca atoms. All Li–Li bond lengths are 3.25 Å. All Li–Ca bond lengths are 3.37 Å. In the second Li site, Li is bonded in a square co-planar geometry to four equivalent Ca atoms. All Li–Ca bond lengths are 3.25 Å. Ca is bonded to twelve Li atoms to form a mixture of corner, edge, and face-sharing CaLi12 cuboctahedra.

36 MATERIALS SCIENCE↗