A new high pressure phase of sodium formate dihydrate; an experimental and computational study.

As part of an on-going programme to study the high pressure structural behaviour of hydrated small molecular systems, sodium formate dihydrate has been studied using high pressure single crystal X-ray and neutron powder diffraction methods. A new phase was initially identified at 17 kbar by X-ray diffraction and high level quantum mechanical calculations completed the structure, allowing definitive hydrogen atom positioning. The resulting structure compared favourably with that found subsequently by high pressure neutron diffraction. The neutron diffraction study also revealed that the deuterated form, NaDCO2·2D2O, is stable in a different structural form to that of the non-deuterated material at ambient pressure. The structure of this phase is related to that of the high pressure phase via a simple translation of the molecular layers. [ABSTRACT FROM AUTHOR]