Materials Data on LiCaSn by Materials Project
LiCaSn crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to three equivalent Ca and four Sn atoms. All Li–Ca bond lengths are 3.21 Å. There are three shorter (2.89 Å) and one longer (3.29 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a trigonal planar geometry to six Ca and three equivalent Sn atoms. There are three shorter (3.28 Å) and three longer (3.46 Å) Li–Ca bond lengths. All Li–Sn bond lengths are 2.85 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to three equivalent Ca and four Sn atoms. All Li–Ca bond lengths are 3.19 Å. There are three shorter (2.89 Å) and one longer (3.25 Å) Li–Sn bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six Li, two Ca, and six Sn atoms. There are one shorter (3.59 Å) and one longer (3.61 Å) Ca–Ca bond lengths. There are three shorter (3.37 Å) and three longer (3.47 Å) Ca–Sn bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Li, two Ca, and six Sn atoms. The Ca–Ca bond length is 3.58 Å. There are three shorter (3.37 Å) and three longer (3.45 Å) Ca–Sn bond lengths. In the third Ca site, Ca is bonded in a 6-coordinate geometry to two Ca and six Sn atoms. There are three shorter (3.27 Å) and three longer (3.28 Å) Ca–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Li, six Ca, and one Sn atom. The Sn–Sn bond length is 3.24 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Li, six Ca, and one Sn atom. In the third Sn site, Sn is bonded in a 3-coordinate geometry to five Li and six Ca atoms.