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The crystal structure of synthetic Tl 2 [B 4 O 6 (OH) 2 ] · 2H 2 O was determined from single-crystal X-ray diffractometer data. The compound crystallizes orthorhombic, space group  P 2 1 2 1 2 1 ; the lattice constants are  a  = 10.909(2) Å,  b  = 9.762(3) Å and  c  = 9.450(3) Å; the unit cell contains four formula units. The crystal structure was solved from 1289 total (1089 observed) reflections by the Patterson method and refined by least-squares calculations to an index R of 3.7%. The structure contains infinite chains of polyanions [B 4 O 6 (OH) 2 ] 2− , similar to those found in the mineral kernite. The crystallographically different atoms Tl 1 and Tl 2 are coordinated by seven O atoms with distances between 2.75 and 3.46 Å and 2.59 and 3.35 Å, respectively. Connections between the B – O chains are provided by a hydrogen bonding system of the OH groups and the water molecules, thus forming a three-dimensional framework.

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