CsScBr3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Pm space group. Cs(1) is bonded to four equivalent Br(1), four equivalent Br(2), and four equivalent Br(3) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with eight equivalent Sc(1)Br6 octahedra. Sc(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form ScBr6 octahedra that share corners with six equivalent Sc(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Sc(1) atoms. In the second Br site, Br(2) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Sc(1) atoms. In the third Br site, Br(3) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Sc(1) atoms.
CsScBr3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Pm space group. Cs(1) is bonded to four equivalent Br(1), four equivalent Br(2), and four equivalent Br(3) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with eight equivalent Sc(1)Br6 octahedra. There are a spread of Cs(1)-Br(1) bond distances ranging from 3.86-3.95 Å. All Cs(1)-Br(2) bond lengths are 3.90 Å. There are two shorter (3.88 Å) and two longer (3.93 Å) Cs(1)-Br(3) bond lengths. Sc(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form ScBr6 octahedra that share corners with six equivalent Sc(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Sc(1)-Br(1) bond lengths are 2.76 Å. Both Sc(1)-Br(2) bond lengths are 2.76 Å. Both Sc(1)-Br(3) bond lengths are 2.76 Å. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Sc(1) atoms. In the second Br site, Br(2) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Sc(1) atoms. In the third Br site, Br(3) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Sc(1) atoms.