Materials Data on In3Sn3Au4 by Materials Project
Au4In3Sn3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Au sites. In the first Au site, Au is bonded in a distorted body-centered cubic geometry to one Au, four In, and three equivalent Sn atoms. The Au–Au bond length is 2.85 Å. All Au–In bond lengths are 2.85 Å. There are one shorter (3.07 Å) and two longer (3.10 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a distorted body-centered cubic geometry to one Au, four In, and three equivalent Sn atoms. The Au–Au bond length is 2.86 Å. There are three shorter (2.86 Å) and one longer (2.88 Å) Au–In bond lengths. There are one shorter (3.08 Å) and two longer (3.09 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 8-coordinate geometry to one Au, one In, and six Sn atoms. The Au–In bond length is 2.88 Å. There are a spread of Au–Sn bond distances ranging from 2.83–3.15 Å. In the fourth Au site, Au is bonded in a 8-coordinate geometry to one Au, three equivalent In, and four Sn atoms. There are two shorter (2.82 Å) and one longer (2.83 Å) Au–In bond lengths. There are a spread of Au–Sn bond distances ranging from 2.84–3.14 Å. There are three inequivalent In sites. In the first In site, In is bonded to four Au atoms to form a mixture of edge and corner-sharing InAu4 tetrahedra. In the second In site, In is bonded to four Au atoms to form a mixture of distorted edge and corner-sharing InAu4 tetrahedra. In the third In site, In is bonded to four Au atoms to form distorted InAu4 tetrahedra that share corners with six equivalent InAu4 tetrahedra and edges with three equivalent SnAu4 tetrahedra. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four Au atoms to form SnAu4 tetrahedra that share corners with six equivalent SnAu4 tetrahedra and edges with three equivalent InAu4 tetrahedra. In the second Sn site, Sn is bonded in a 12-coordinate geometry to six Au atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six Au atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1705197
- Report Number(s):
- mp-1224151
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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