Structure-Composition Subtleties in NaZn13-type Derivatives of Sr/Ca(AuxAl1–x)12–13

Pham, Joyce; Palasyuk, Andriy; Miller, Gordon J.

doi:10.1002/zaac.202000329

Title: Structure-Composition Subtleties in NaZn₁₃-type Derivatives of Sr/Ca(Au_xAl_1–x)_12–13

Journal Article · Wed Oct 14 00:00:00 EDT 2020 · Zeitschrift fuer Anorganische und Allgemeine Chemie

DOI:https://doi.org/10.1002/zaac.202000329· OSTI ID:1734521

Pham, Joyce ^[1]; Palasyuk, Andriy ^[1]; Miller, Gordon J. ^[2]

Iowa State Univ., Ames, IA (United States)
Iowa State Univ., Ames, IA (United States); Ames Lab., Ames, IA (United States)

In the ternary (Sr/Ca)-Au-Al phase space for 5–8 at % Sr/Ca and nearly equimolar mixture of Au and Al, five new NaZn₁₃-derivatives Sr/Ca(Au_xAl_1–x)_12–13 were discovered and their atomic site preferences and electronic structures were studied: (1) at higher Au content, cubic SrAuxAl_13–x[7.24(2) ≥ x ≥ 6.68(2)] shows no obvious atomic site preferences; (2) at lower Au content, tetragonal SrAu_xAl_13–x [6.59(1) ≥ x ≥ 6.35(3)] shows icosahedra exclusively centered by Al and preferential atomic arrangements to maximize the number of Au–Al (or Al-rich) shortest distances; (3) a monoclinic SrAu_6.10(3)Al_6.40 compound was uncovered from studies of a single crystal specimen with problematic refinement issues but more detailed powder X-ray diffraction analysis which suggest even more pronounced geometric distortion from the NaZn₁₃-type structure as well as preferential arrangements for Au–Al nearest contacts; (4) tetragonal SrAu_5.75(2)Al_6.25 with all empty icosahedra; and (5) orthorhombic CaAu_6.09(2)Al_6.01(1) with icosahedra that are half empty and half partially occupied by Al. Electronic DOS and COHP curves were used to rationalize the structural depiction of Sr/Ca(Au_xAl_1–x)_12–13 as icosahedra packing of (Au_xAl_1–x)_12–13 with voids filled by the electropositive Sr/Ca.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE; National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-07CH11358; NSF-DMR-10-05765

OSTI ID:: 1734521

Report Number(s):: IS-J-10,369

Journal Information:: Zeitschrift fuer Anorganische und Allgemeine Chemie, Vol. 647, Issue 2-3; ISSN 0044-2313

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Polar intermetallics
NaZn13
Gold
Aluminum
Atomic site preference
Coloring problem
Chemical pressure

CSD 2062144: Experimental Crystal Structure Determination Joyce, Pham,; Andriy, Palasyuk,; J., Miller, Gordon https://doi.org/10.25505/fiz.icsd.cc276ts2 The current record is supplemented by this dataset	dataset	January 2021
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Title: Structure-Composition Subtleties in NaZn13-type Derivatives of Sr/Ca(AuxAl1–x)12–13

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Title: Structure-Composition Subtleties in NaZn₁₃-type Derivatives of Sr/Ca(Au_xAl_1–x)_12–13