CsCaCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. Cs(1) is bonded to four equivalent Cl(1), four equivalent Cl(2), and four equivalent Cl(3) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with eight equivalent Ca(1)Cl6 octahedra. Ca(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form CaCl6 octahedra that share corners with six equivalent Ca(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-2°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Ca(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Ca(1) atoms. In the third Cl site, Cl(3) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Ca(1) atoms.
CsCaCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. Cs(1) is bonded to four equivalent Cl(1), four equivalent Cl(2), and four equivalent Cl(3) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with eight equivalent Ca(1)Cl6 octahedra. There are a spread of Cs(1)-Cl(1) bond distances ranging from 3.81-3.91 Å. There are a spread of Cs(1)-Cl(2) bond distances ranging from 3.84-3.89 Å. There are a spread of Cs(1)-Cl(3) bond distances ranging from 3.83-3.89 Å. Ca(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form CaCl6 octahedra that share corners with six equivalent Ca(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-2°. Both Ca(1)-Cl(1) bond lengths are 2.73 Å. Both Ca(1)-Cl(2) bond lengths are 2.73 Å. Both Ca(1)-Cl(3) bond lengths are 2.73 Å. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Ca(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Ca(1) atoms. In the third Cl site, Cl(3) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Ca(1) atoms.