Fig. 1 | npj Computational Materials

Fig. 1

From: Coordination corrected ab initio formation enthalpies

Fig. 1

Coordination change. Crystal structures of a CaO, b rutile TiO2, and c CaTiO3 (perovskite). The coordination polyhedra of Ca and Ti are shown in green and blue, respectively. Note: Ca is six-fold (octahedrally) coordinated with oxygen in CaO and eight-fold coordinated in CaTiO3, requiring coordination corrections. Colors: Ca black, Ti light gray, and O red66

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