Cs3Ca crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to eight Cs(1,1,1) and two equivalent Ca(1) atoms. In the second Cs site, Cs(1) is bonded in a 10-coordinate geometry to eight Cs(1,1) and two equivalent Ca(1) atoms. In the third Cs site, Cs(1) is bonded in a 10-coordinate geometry to eight Cs(1,1) and two equivalent Ca(1) atoms. Ca(1) is bonded in a 6-coordinate geometry to six equivalent Cs(1) atoms.
Cs3Ca crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to eight Cs(1,1,1) and two equivalent Ca(1) atoms. There are a spread of Cs(1)-Cs(1,1,1) bond distances ranging from 4.90-5.30 Å. Both Cs(1)-Ca(1) bond lengths are 4.88 Å. In the second Cs site, Cs(1) is bonded in a 10-coordinate geometry to eight Cs(1,1) and two equivalent Ca(1) atoms. There is one shorter (4.90 Å) and one longer (5.30 Å) Cs(1)-Cs(1) bond length. Both Cs(1)-Ca(1) bond lengths are 4.88 Å. In the third Cs site, Cs(1) is bonded in a 10-coordinate geometry to eight Cs(1,1) and two equivalent Ca(1) atoms. Both Cs(1)-Ca(1) bond lengths are 4.88 Å. Ca(1) is bonded in a 6-coordinate geometry to six equivalent Cs(1) atoms.