Crystal structure of the true nasicon: Na3Zr2Si2PO12

Boilot, J.P.; Collin, G.; Colomban, Philippe

doi:10.1016/0025-5408(87)90116-4

Cited by 112 publications

(138 citation statements)

References 10 publications

Supporting

Mentioning

131

Contrasting

Unclassified

Order By: Relevance

“…34 Later single-crystal X-ray diffraction experiments on Na 3 Zr 2 Si 2 PO 12 by Boilot et al found that there is considerable Na + occupancy in the mid-Na site (36f positions), particularly near x ) 2 composition. 1,24 The maximum in the conductivity coincides with the maximum in the c parameter. 1 To understand the relationship between these, we looked at the changes in the framework with composition, x.…”

Section: Resultsmentioning

confidence: 70%

“…The average bond lengths for bonded pairs (Zr-O, Si-O, and P-O) have been obtained by averaging over all first coordination oxygen shells of the corresponding atom and over all MD steps. These are compared with the X-ray 14,24,28 and neutron 12 diffraction values in Table 2. Changes in the bond lengths of Zr-O, Si-O and P-O with composition may be seen.…”

Section: Resultsmentioning

confidence: 99%

“…Variable-shape NPT-MC simulations at 600 K and 1 atm pressure were carried out initially. The starting configuration for these runs were the X-ray diffraction structure of Boilot et al 24 Note that X-ray studies are unable to distinguish between the Si and P positions. Their positions were therefore fixed such that they are evenly distributed in the Si/P site across the unit cell at the beginning of the simulation.…”

Section: Simulation Detailsmentioning

confidence: 99%

“…An equilibration of over 200 ps was followed by a production run of 1 ns. For four compositions (x ) 0, 1, 2, and 3) NVE-MD simulations were carried out with lattice parameters at T ∼ 600 K reported by X-ray 5,14,24 and neutron 12 diffraction studies as well. The results are essentially the same.…”

Section: Simulation Detailsmentioning

confidence: 99%

“…23 2. The A ij and C ij values were adjusted to reproduce the bond lengths, coordination numbers of bonded species, and rdf's (obtained from MD simulations at 600 K) of the experimental X-ray structure 24 at x ) 2 and 623 K.…”

Section: Intermolecular Potentialmentioning

confidence: 99%

See 4 more Smart Citations

Structure, Conductivity, and Ionic Motion in Na₁₊_xZr₂Si_xP₃_-_xO₁₂: A Simulation Study

Kumar

Yashonath

2002

J. Phys. Chem. B

View full text Add to dashboard Cite

Constant-pressure, constant-temperature variable-shape simulation cell Monte Carlo and microcanonical ensemble molecular dynamics simulation of superionic conducting rhombohedral phase of Nasicon, Na 1+x Zr 2 Si x P 3-x O 12 , 0 e x e 3, at a temperature of 600 K is reported. Changes in structure, conductivity, hop path, site occupancies, bond lengths of framework atoms with composition are discussed. Average Na(1)-O distance shows a peak at x ) 2, while Na(2)-O distance shows a monotonic increase. Sum of the sodium occupancies at Na(1) and mid-Na sites adds up to a constant value of one which supports the conclusion of Boilot et al. 1 based on X-ray diffraction. Occupancy of Na(1) site attains a minimum at x ) 2. The predominant conduction channel (which carries more than 90% of the sodium ions) is found to be the one connecting Na(1)-mid-Na-Na(2). Density contours for sodium, depicting this conduction channel, are reported. Free energy profile along the conduction channel suggests that entropy contribution cannot be neglected. The mid-Na site is not associated with a free energy minimum.

show abstract