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- W2785562015 abstract "This communication describes a room temperature-high pressure investigation of the structure of Ca3N2. Conventional Debeye-Scherrer powder diffraction photographs were taken of a sample of powdered α-Ca3N2 mixed with powdered Au and contained within a brass gasket in a diamond anvil high pressure cell (DAC). The data collection was facilitated by the use of monochromatic x-radiation from the Cornell High Energy Synchrotron Source (CHESS). Diffraction data were recorded at 8.4 Kb, 91 Kb and 137 Kb, as determined by monitoring the diffraction lines of Au and using it as a pressure calibrant. At 8.4 Kb the diffraction lines attributable to Ca3N2 could be indexed to the α-Ca3N2 structure, which has the space group of Ia3. The 8.4 Kb structure represents a compression of the room pressure structure to V/V0 equals 0.820 (a() = 11.473 A to a = 10.739 A). At 91 Kb the diffraction lines associated with the Ia3 α-Ca3N2 structure had vanished and were replaced by a set of diffraction lines which could be indexed to another cubic unit cell with a lattice parameter of a = 9.697 A. This novel cubic structure persisted at 137 Kb, the highest pressure attained in the study, with the lattice parameter compressed to a = 9.444 A. It is speculated that the low pressure, cubic Ia3 calcium nitride lattice collapses to a cubic Fm3m calcium nitride structure in which the nitride anions form a cubic closest packed array. Such a structure represents an inverse fluorite lattice in which the calcium ions occupy the tetrahedral holes of the ccp array of nitride anions. The Ca3N2 stoichiometry forces such a structure to have 2 tetrahedral holes, or cation vacancies, in the elementary unit cell. Because of the large value for the lattice parameter of this cubic Fm3m structure (a = 9.697 A at 91 Kb), and the presence of 2 cation vacancies per elementary unit cell, it is proposed here that the high pressure Ca3N2 structure is a supercell of 2x2x2 ordinary defect Fm3m cubic cells, each containing 4 nitride ions and 6 calcium ions, in which the cation vacancies are ordered along axes of the supercell. There are thus 32 nitride anions and 48 calcium cations in the actual cubic Fm3m supercell." @default.
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- W2785562015 date "2002-03-01" @default.
- W2785562015 modified "2023-09-26" @default.
- W2785562015 title "Compression of α-Ca3N2 to 137 Kb" @default.
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