Structure investigations, atomic potentials, and phase transitions of the fast ionic conductor Ag 3 SI

Perenthaler, E.; Schulz, H.; Beyeler, H. U.

doi:10.1016/0167-2738(81)90300-3

Cited by 12 publications

(10 citation statements)

References 5 publications

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“…From this analysis, activation energies of 0.04 and 0.18 e V follow for jumps between tetrahedral voids and across the octahedral voids. These values are in rather close agreement with the values given above from neutron diffraction (29,30). The pdf map of this Ag distribution shows that the Ag density spreads mainly along (1 10) with a maximum at the tetrahedral sites but with considerable densities also at the trigonal and the octahedral sites.…”

Section: Rx-agjsupporting

confidence: 87%

“…Solid circles mark the tetrahedral sites, which have to be considered as the regular Ag sites (23)(24)(25)(26)(27)(28)(29). Solid and dotted lines mark the main and the secondary diffusion paths (29,30). model did not allow one to distinguish between regular and interstitial sites.…”

Section: Rx-agjmentioning

confidence: 99%

“…0) and (t! 0) have been used as Ag "sites" in a structure refinement with anharmonic temperature factors (36,37). The result is presented in the form of a potential along the conduction paths (x -!…”

Section: Ix-a93s1mentioning

confidence: 99%

“…It was therefore concluded (29) that the preferred Ag conduction paths run through the tetrahedral faces connect ing the tetrahedra (Figure 7). The coefficients of the anharmonic tempera ture factors published in (29) have been used in (30) to calculate the potentials along the lines tetrahedra-tetrahedra and tetrahedra-octahedra tetrahedra ( Figure 8). The figures show the strong anharmonic character of these potentials and potential barriers of 0.05 eV and of 0.12 eV, respec tively.…”

Section: Rx-agjmentioning

confidence: 99%

See 3 more Smart Citations

Crystal Structures of Fast Ion Conductors

Schulz¹

1982

Annu. Rev. Mater. Sci.

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Section: Rx-agjsupporting

confidence: 87%

Section: Rx-agjmentioning

confidence: 99%

Section: Ix-a93s1mentioning

confidence: 99%

Section: Rx-agjmentioning

confidence: 99%

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Crystal Structures of Fast Ion Conductors

Schulz¹

1982

Annu. Rev. Mater. Sci.

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“…The calculated potential barrier for an Ag ion jumping from one minimum to a neighboring site is around 0.1 eV/(Ag atom). For this local jumping, the potential barrier is estimated from the Ag atomic density distribution as 0.014 eV/(Ag atom) [12]. It is one order of magnitude smaller compared with the present value.…”

Section: Fast Ionic Paths In B-ag 3 Simentioning

confidence: 96%

Electronic structure of AgSI

2005

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From3DIntermetallic Antiperovskites to2DHalf Antiperovskites

Weihrich

Köhler

Pielnhofer

et al. 2017

Encyclopedia of Inorganic and Bioinorganic Chemistry

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The concept of ordered half antiperovskites (HAP) derives A 2 M 3 X 2 structures formally from metal‐rich intermetallic antiperovskites AM 3 X such as MgNi 3 C. It was developed within the last decade in Regensburg accompanied by fascinating discoveries of other groups. It extends the idea known for oxide structures related to perovskite such as cuprate superconductors: therein, the 3D M‐O network is cut to 2D sheets, that is YBaCu 2 O 7‐d . By systematic formation of unoccupied sites 3D interlinked MO 6 octahedra in perovskites are cut to 2D substructures with CuO 4 and CuO 5 units. To the best of our knowledge, a similar scheme was not described for antiperovskites AM 3 X, where X and M sites of perovskites are exchanged. MgNi 3 C is taken subsequently as reference example. First reported by Hütter and Stadelmaier it became famous as noncuprate nonoxide superconductor. We show that MX 6 and XM 6 units in perovskites AMX 3 and APs AM 3 X can be cut to MX 3 and XM 3 units to form 2D structures. The situation compares to gray As and black P that are derived from a primitive α‐Po structure by cutting three of the six bonds. In both cases, interlinked 3D networks are cut to 2D structures. However, the ternary compounds introduce additional degrees of freedom by varying the electron count by composition that turns out important to design properties such as for example magnetism and thermoelectrics of superconductivity. Consequently, the HAP concept consists of a crystal structure part for compounds A 2 M 3 X 2 = AM 3/2 L 3/2 X with AP superstructures and an electronic structure part. In this review, we point out relations to antiperovskite AM 3 X crystal and electronic structures, the history of A 2 M 3 X 2 compounds, the HAP concept, important discoveries of HAP materials and novel investigations on synthesis, spintronics, thermoelectrics, superconductors, and topological properties. Advantages of the given conceptual view are pointed out for computer modeling, design, and prediction of structures and functions.

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Structure investigations, atomic potentials, and phase transitions of the fast ionic conductor Ag 3 SI

Cited by 12 publications

References 5 publications

Crystal Structures of Fast Ion Conductors

Crystal Structures of Fast Ion Conductors

Electronic structure of AgSI

From3DIntermetallic Antiperovskites to2DHalf Antiperovskites

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