Materials Data on LiCaAl3 by Materials Project

LiCaAl3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li is bonded in a distorted trigonal planar geometry to three Al atoms. There are two shorter (2.42 Å) and one longer (2.43 Å) Li–Al bond lengths. Ca is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.06–3.61 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to one Li and four equivalent Ca atoms. In the second Al site, Al is bonded in a distorted single-bond geometry to one Li and four equivalent Ca atoms. In the third Al site, Al is bonded in a distorted single-bond geometry to one Li and four equivalent Ca atoms.