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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrAu by Materials Project

SrAu crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are ten inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.34 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.35 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.32 Å. In the fourth Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.35 Å. In the fifth Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.33 Å. In the sixth Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.29–3.35 Å. In the seventh Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.32 Å. In the eighth Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.29–3.34 Å. In the ninth Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.37 Å. In the tenth Sr site, Sr is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Sr–Au bond distances ranging from 3.30–3.32 Å. There are ten inequivalent Au sites. In the first Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. Both Au–Au bond lengths are 3.02 Å. In the second Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. Both Au–Au bond lengths are 3.02 Å. In the third Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. Both Au–Au bond lengths are 3.01 Å. In the fourth Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. Both Au–Au bond lengths are 3.02 Å. In the fifth Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. In the sixth Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. In the seventh Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. In the eighth Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. In the ninth Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms. Both Au–Au bond lengths are 3.02 Å. In the tenth Au site, Au is bonded in a 7-coordinate geometry to seven Sr and two equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structure-Composition Subtleties in NaZn 13 -type Derivatives of Sr/Ca(Au x Al 1– x ) 12–13

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 NaZn 13 -derivatives Sr/Ca(Au x Al 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 x Al 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 NaZn 13 -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 x Al 1–x ) 12–13 as icosahedra packing of (Au x Al 1–x) 12–13 with voids filled by the electropositive Sr/Ca.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗