High-pressure–high-temperature phase relations ofMgGeO3: First-principles calculations

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The high pressure-high temperature phase of CaSi2 is a representative of the α-ThSi2 type of structure. Single crystals grown at 40 kbar and 1000 °C enabled a structural refinement which leads to interatomic distances Si-Si: 229.9(1) pm (1 × ) and 240.0(1) pm (2 × ), Ca-Si: 309.4(4) pm (4 x ) and 323.9(4) pm (8 × ), Ca-Ca: 400.3(3) pm (4 × ) and 428.3(3) pm (4 × ).


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