The Crystal Structure of Cesium Bismuth Iodide, Cs3Bi2I9.

Crystal and Electronic Structures of Complex Bismuth Iodides A3Bi2I9 (A = K, Rb, Cs) Related to Perovskite: Aiding the Rational Design of Photovoltaics

“…For all three phases, the densities calculated from the structural data correspond nicely to the experimental densities which were determined by He gas displacement measurements (Supporting Information). For K 3 Bi 2 I 9 21 and Cs 3 Bi 2 I 9 , 22 an excellent agreement with previous crystal structure reports was obtained, while the redetermination of the structure of Rb 3 Bi 2 I 9 led to a new structure model with the space group P 2 1 /n instead of the previously reported model in space group P c. 20 From X-ray diffraction of Rb 3 Bi 2 I 9 single crystals, this space group Crystal structures of (a) BiI 3 (R3), 64 (b) Cs 3 Bi 2 I 9 (P 6 3 /mmc), 22 and (c) Rb 3 Bi 2 I 9 (P 2 1 /n) with empty squares marking the unoccupied metal positions of the perovskite aristotype. Small spheres represent I − , large spheres are counter cations A + , and spheres inside polyhedra are Bi 3+ .…”

“…Here we focus on the heavy alkali metal bismuth iodides A 3 Bi 2 I 9 for which the crystal structures have been reported: A = K, 20 Rb, 21 and Cs. 22 While the phase transitions in the Cs compound have been wellstudied, [23][24][25][26] only one report each for the K and Rb salt are to be found.…”

Caesium enneabromodibismuthate(III)

“…The structure of Cs3Bi2I 9 is different (Lindqvist, 1968). Cs and I atoms are in the hexagonal close-packed structure with Bi atoms in pairs of adjacent octahedral holes, so that complex Bifl93-anions are present.…”

“…In the first group of A3B2X 9 structures, with A and X atoms in hexagonal closest packing, complex B2X39 -ions are present, consisting of two BX 6 octahedra sharing a face. The representative examples of this group are: K3W2CIo (Watson & Waser, 1958), with a strong bond between W atoms shifted to the bridging C1 atoms, a more symmetrical variant, Cs3Cr2CI 9 (Wessel & IJdo, 1957), Cs3Bi219 (Lindqvist, 1968) with the same structure, and Cs3TI2CI9 (Hoard & Goldstein, 1935a;Powell & Wells, 1935) with a more uniform spatial distribution of the complex anions. In the second group of A3B2X 9 structures, with A and X atoms in cubic closest packing, corrugated layers are present, formed from octahedra sharing three vertices with three other octahedra.…”

Bildung von Iodoantimonaten und -bismutaten. Kristallstrukturen von (PhCH2NEt3)4[Sb6I22], (PhCH2NEt3)4[Bi6I22] und (Ph4P)3[Bi5I18] / Formation of iodoantim onates and bismutates. crystal structures of (PhCH2NEt3)4[Sb6I22], (PhCH2NEt3)4[Bi6I22] and

“…Bei den analogen Iodobism utaten treten derar tige Effekte ebenfalls auf [23][24][25][26], obwohl hier auch unverzerrte O ktaeder wie in B il3 [1,2] …”