High-pressure synthesis and crystal structures of molybdenum nitride Mo3N5 with anisotropic compressibility by a nitrogen dimer.
Dalton Trans
; 52(2): 469-475, 2023 Jan 03.
Article
em En
| MEDLINE
| ID: mdl-36533452
ABSTRACT
A novel high-pressure molybdenum nitride phase, Mo3N5, was synthesized at above 45 GPa via a nitridation reaction of molybdenum with nitrogen under high pressure using a laser-heated diamond anvil cell. Mo3N5, having an N-N dimer and 7-coordinated Mo sites, crystallizes in an orthorhombic structure with a space group of Cmcm (No. 63) without other prototype structures. The refined lattice parameters for Mo3N5 were a = 2.86201(2) Å, b = 7.07401(6) Å, and c = 14.59687(13) Å. The DFT enthalpy calculation suggested that Mo3N5 is a high-pressure stable phase, which is also consistent with an increasing coordination number compared to ambient- and low-pressure phases. The zero-pressure bulk modulus of Mo3N5 was determined to be K0 = 328(4) GPa with K'0 = 10.1(6) by the fitting for the compression curve, which is almost consistent with the theoretical E-V curve and elastic stiffness constants. The compressibility of Mo3N5 has axial anisotropy corresponding to the N-N dimer direction in the crystal structure.
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Base de dados:
MEDLINE
Idioma:
En
Revista:
Dalton Trans
Assunto da revista:
QUIMICA
Ano de publicação:
2023
Tipo de documento:
Article
País de afiliação:
Japão