Synthesis and Characterization of the Tin Iodide Borate Sn3[B3O7]I

The tin iodide borate Sn-3[B3O7]I was synthesized via a hydrothermal synthesis and crystallizes in the centrosymmetric space group Pbca (no. 61) possessing lattice parameters of a = 1071.8(3), b = 852.3(2), and c = 2016.8(5) pm and Z = 8. Characteristic for the structure are infinite chains along the b axis, built up of three membered B3O8 rings consisting of one BO3 unit and two corner-sharing BO4 tetrahedra. The three tin cations are oriented differently: one cation is located layer-like between the infinite chains, and the other two cations show an orientation in a row with the infinite chain. In this structure, only one of the three tin cations exhibits a coordination to the halogen anion. The new centrosymmetric tin iodide borate Sn-3[B3O7]I was investigated by single-crystal diffraction, vibrational spectroscopy, powder X-ray diffraction data, thermogravimetry, differential scanning calorimetry, and DFT calculations