Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates

Ab initio-based
high-throughput computing and
screening are now being used to search and predict new functional
materials and novel compounds. However, systematic experimental validation
on the predictions remains highly challenging, yet desired. Careful
comparison between computational predictions and experimental results
is sparse in the literature. Here we report on a systematic experimental
validation on previously presented computational predictions of a
novel alkali carbonophosphate family of compounds. We report the successful
hydrothermal synthesis and structural characterization of multiple
sodium carbonophosphates. The experimental conditions for formation
of the carbonophosphates and the computational results are compared
and discussed. We also demonstrate topotactic chemical de-sodiation
of one of the compounds, indicating the potential use of this novel
class of compounds as Li+ or Na+ insertion electrodes.