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DOE OSTI · 1738804

Materials Data on Al4GaSb5 by Materials Project

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Abstract

GaAl4Sb5 is Lavarevi\'{c}ite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with two equivalent GaSb4 tetrahedra and corners with ten AlSb4 tetrahedra. All Ga–Sb bond lengths are 2.70 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with four equivalent GaSb4 tetrahedra and corners with eight AlSb4 tetrahedra. All Al–Sb bond lengths are 2.70 Å. In the second Al3+ site, Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share a cornercorner with one GaSb4 tetrahedra and corners with eleven AlSb4 tetrahedra. All Al–Sb bond lengths are 2.70 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to two equivalent Ga3+ and two equivalent Al3+ atoms to form corner-sharing SbAl2Ga2 tetrahedra. In the second Sb3- site, Sb3- is bonded to one Ga3+ and three Al3+ atoms to form corner-sharing SbAl3Ga tetrahedra. In the third Sb3- site, Sb3- is bonded to four Al3+ atoms to form corner-sharing SbAl4 tetrahedra.

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36 MATERIALS SCIENCEAl-Ga-SbAl4GaSb5crystal structure

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2020-05-04. Materials Data on Al4GaSb5 by Materials Project. https://doi.org/10.17188/1738804

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