CsTlCl3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Cm space group. Cs(1) is bonded to four equivalent Cl(2) and eight equivalent Cl(1) 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 Tl(1)Cl6 octahedra. Tl(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form TlCl6 octahedra that share corners with six equivalent Tl(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent Cs(1) and two equivalent Tl(1) atoms to form a mixture of distorted edge, corner, and face-sharing ClCs4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the second Cl site, Cl(2) is bonded to four equivalent Cs(1) and two equivalent Tl(1) atoms to form a mixture of distorted edge, corner, and face-sharing ClCs4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°.
CsTlCl3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Cm space group. Cs(1) is bonded to four equivalent Cl(2) and eight equivalent Cl(1) 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 Tl(1)Cl6 octahedra. There are a spread of Cs(1)-Cl(2) bond distances ranging from 3.91-3.98 Å. There are a spread of Cs(1)-Cl(1) bond distances ranging from 3.89-4.00 Å. Tl(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form TlCl6 octahedra that share corners with six equivalent Tl(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. Both Tl(1)-Cl(2) bond lengths are 2.79 Å. There are two shorter (2.78 Å) and two longer (2.80 Å) Tl(1)-Cl(1) bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent Cs(1) and two equivalent Tl(1) atoms to form a mixture of distorted edge, corner, and face-sharing ClCs4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the second Cl site, Cl(2) is bonded to four equivalent Cs(1) and two equivalent Tl(1) atoms to form a mixture of distorted edge, corner, and face-sharing ClCs4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°.