Abstract
At -30 degrees C the ferroelectric dicalcium strontium propionate (DSP), is tetragonal with space group P41 (C42) or P43 (C44), with a=12.452(2) AA, c=17.217(4) AA, Z=4. There are six independent propionate groups in the structure, two of which have statistical disorder (static or dynamic) of their methyl carbons between two sites. The spontaneous polarisation Ps is calculated from the state shifts of the Sr, Ca and O atoms computed with reference to the higher-temperature paraelectric phase. A point-charge model with Sr=+2, Ca=+2 and O=-0.5 gives Ps=+or-2.3*10-3 C m-2, compared with +or-2.0-2.5*10-3 C m-2 from experimental measurement. The most important contributions to Ps come from four oxygens just outside the first coordination sphere of Sr.
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