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6 records
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↗
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↗
DOE OSTI2020

Materials Data on LiCa3 by Materials Project

Ca3Li is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded in a distorted square co-planar geometry to twelve Ca atoms. There are four shorter (3.68 Å) and eight longer (3.81 Å) Li–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Li and eight Ca atoms to form a mixture of distorted edge, face, and corner-sharing CaLi4Ca8 cuboctahedra. There are four shorter (3.68 Å) and four longer (3.81 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to four equivalent Li and eight equivalent Ca atoms to form a mixture of edge, face, and corner-sharing CaLi4Ca8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCa4 by Materials Project

LiCa4 is diamond structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight LiCa4 clusters. Li is bonded in a tetrahedral geometry to four equivalent Ca atoms. All Li–Ca bond lengths are 2.86 Å. Ca is bonded in a distorted single-bond geometry to one Li atom.

36 MATERIALS SCIENCE↗