Materials Data on LiCaPb by Materials Project

Abstract

LiCaPb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to three equivalent Ca and four Pb atoms. All Li–Ca bond lengths are 3.25 Å. There are three shorter (2.92 Å) and one longer (3.34 Å) Li–Pb bond lengths. In the second Li site, Li is bonded in a trigonal planar geometry to six equivalent Ca and three equivalent Pb atoms. All Li–Ca bond lengths are 3.41 Å. All Li–Pb bond lengths are 2.88 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six Li, two Ca, and six Pb atoms. There are one shorter (3.65 Å) and one longer (3.67 Å) Ca–Ca bond lengths. There are three shorter (3.41 Å) and three longer (3.48 Å) Ca–Pb bond lengths. In the second Ca site, Ca is bonded in a 6-coordinate geometry to two equivalent Ca and six equivalent Pb atoms. All Ca–Pb bond lengths are 3.35 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 3-coordinate geometry to three equivalent Li and six Ca atoms. In the second Pb site, Pb is bonded in a 3-coordinate geometry to five Li and six equivalent Ca atoms.