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The crystal structure of synthetic Tl[B 5 O 6 (OH) 4 ] · 2H 2 O was determined from single-crystal X-ray diffractometer data. The compound is monoclinic, space group  P 2 1 / c ; the lattice constants are  a  = 11.275(4) Å,  b  = 7.155(3) Å and  c  = 13.928(4) Å,  β  = 94.16(4)°; the unit cell contains four formula units. The crystal structure was solved from 2440 total (1759 observed) reflections by the Patterson method and refined by least-squares calculations to an index  R  of 4.9%. The structure contains isolated [B 5 O 6 (OH) 4 ] −  polyanions, similar to those found in the structures of other monoclinic pentaborates, e.g. in the mineral sborgite Na[B 5 O 6 (OH) 4 ] · 3 H 2 O, in synthetic Na[B 5 O 6 (OH) 4 ], in synthetic  β -NH 4 [B 5 O 6 (OH) 4 ] · 2H 2 O or in synthetic Cs[B 5 O 6 (OH) 4 ] · 2 DMSO. The Tl atom is coordinated in a distored octahedron by six O atoms with distances between 2.84 and 3.02 Å. Connections between the B – O rings are provided by the hydrogen bonding system from O atoms of the rings to OH groups and/or water molecules, thus forming a three-dimensional framework.

Röntgenstrukturanalysen an wasserhaltigen Thalliumpolyboraten II. Die Struktur von Tl[B 5 O 6 (OH) 4 ] · 2H 2 O