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All sourcesNASA NTRSDOE OSTI
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 LiCa3 by Materials Project

Ca3Li is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Ca atoms to form LiCa12 cuboctahedra that share corners with six equivalent LiCa12 cuboctahedra, corners with twelve equivalent CaLi4Ca8 cuboctahedra, edges with eighteen equivalent CaLi4Ca8 cuboctahedra, faces with eight equivalent LiCa12 cuboctahedra, and faces with twelve equivalent CaLi4Ca8 cuboctahedra. There are six shorter (3.74 Å) and six longer (3.75 Å) Li–Ca bond lengths. Ca is bonded to four equivalent Li and eight equivalent Ca atoms to form CaLi4Ca8 cuboctahedra that share corners with four equivalent LiCa12 cuboctahedra, corners with fourteen equivalent CaLi4Ca8 cuboctahedra, edges with six equivalent LiCa12 cuboctahedra, edges with twelve equivalent CaLi4Ca8 cuboctahedra, faces with four equivalent LiCa12 cuboctahedra, and faces with sixteen equivalent CaLi4Ca8 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.69–3.80 Å.

36 MATERIALS SCIENCE↗