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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiCa2Al by Materials Project

LiCa2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. All Li–Ca bond lengths are 3.29 Å. Ca is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Al atoms. All Ca–Al bond lengths are 3.29 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CaAl by Materials Project

Li2CaAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Al atoms. All Li–Ca bond lengths are 3.02 Å. All Li–Al bond lengths are 3.02 Å. Ca is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Al atoms. All Ca–Al bond lengths are 3.49 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CaAl by Materials Project

Li2CaAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2CaAl ribbons oriented in the (0, 1, 0) direction. Li is bonded in a distorted linear geometry to one Ca and one Al atom. The Li–Ca bond length is 3.43 Å. The Li–Al bond length is 2.78 Å. Ca is bonded in a linear geometry to two equivalent Li atoms. Al is bonded in a linear geometry to two equivalent Li atoms.

36 MATERIALS SCIENCE↗