LiCaSn crystallizes in the trigonal P3m1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to three equivalent Ca(2), one Sn(1), and three equivalent Sn(3) atoms. In the second Li site, Li(2) is bonded in a trigonal planar geometry to three equivalent Ca(1), three equivalent Ca(2), and three equivalent Sn(1) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to three equivalent Ca(1), one Sn(1), and three equivalent Sn(2) atoms. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 14-coordinate geometry to three equivalent Li(2), three equivalent Li(3), one Ca(2), one Ca(3), three equivalent Sn(1), and three equivalent Sn(2) atoms. In the second Ca site, Ca(2) is bonded in a 14-coordinate geometry to three equivalent Li(1), three equivalent Li(2), one Ca(1), one Ca(3), three equivalent Sn(1), and three equivalent Sn(3) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), three equivalent Sn(2), and three equivalent Sn(3) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 11-coordinate geometry to one Li(1), one Li(3), three equivalent Li(2), three equivalent Ca(1), and three equivalent Ca(2) atoms. In the second Sn site, Sn(2) is bonded in a 10-coordinate geometry to three equivalent Li(3), three equivalent Ca(1), three equivalent Ca(3), and one Sn(3) atom. In the third Sn site, Sn(3) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Ca(2), three equivalent Ca(3), and one Sn(2) atom.
LiCaSn crystallizes in the trigonal P3m1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to three equivalent Ca(2), one Sn(1), and three equivalent Sn(3) atoms. All Li(1)-Ca(2) bond lengths are 3.20 Å. The Li(1)-Sn(1) bond length is 3.30 Å. All Li(1)-Sn(3) bond lengths are 2.88 Å. In the second Li site, Li(2) is bonded in a trigonal planar geometry to three equivalent Ca(1), three equivalent Ca(2), and three equivalent Sn(1) atoms. All Li(2)-Ca(1) bond lengths are 3.33 Å. All Li(2)-Ca(2) bond lengths are 3.38 Å. All Li(2)-Sn(1) bond lengths are 2.83 Å. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to three equivalent Ca(1), one Sn(1), and three equivalent Sn(2) atoms. All Li(3)-Ca(1) bond lengths are 3.19 Å. The Li(3)-Sn(1) bond length is 3.28 Å. All Li(3)-Sn(2) bond lengths are 2.89 Å. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 14-coordinate geometry to three equivalent Li(2), three equivalent Li(3), one Ca(2), one Ca(3), three equivalent Sn(1), and three equivalent Sn(2) atoms. The Ca(1)-Ca(2) bond length is 3.62 Å. The Ca(1)-Ca(3) bond length is 3.61 Å. All Ca(1)-Sn(1) bond lengths are 3.36 Å. All Ca(1)-Sn(2) bond lengths are 3.48 Å. In the second Ca site, Ca(2) is bonded in a 14-coordinate geometry to three equivalent Li(1), three equivalent Li(2), one Ca(1), one Ca(3), three equivalent Sn(1), and three equivalent Sn(3) atoms. The Ca(2)-Ca(3) bond length is 3.62 Å. All Ca(2)-Sn(1) bond lengths are 3.36 Å. All Ca(2)-Sn(3) bond lengths are 3.50 Å. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), three equivalent Sn(2), and three equivalent Sn(3) atoms. All Ca(3)-Sn(2) bond lengths are 3.24 Å. All Ca(3)-Sn(3) bond lengths are 3.24 Å. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 11-coordinate geometry to one Li(1), one Li(3), three equivalent Li(2), three equivalent Ca(1), and three equivalent Ca(2) atoms. In the second Sn site, Sn(2) is bonded in a 10-coordinate geometry to three equivalent Li(3), three equivalent Ca(1), three equivalent Ca(3), and one Sn(3) atom. The Sn(2)-Sn(3) bond length is 3.14 Å. In the third Sn site, Sn(3) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Ca(2), three equivalent Ca(3), and one Sn(2) atom.