Materials Data on Tm3Ga8Ag3 by Materials Project
Tm3Ag3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to twelve Ga atoms to form TmGa12 cuboctahedra that share edges with two equivalent AgTm4Ga4Ag4 cuboctahedra and faces with two equivalent TmGa12 cuboctahedra. There are eight shorter (3.21 Å) and four longer (3.24 Å) Tm–Ga bond lengths. In the second Tm site, Tm is bonded in a 10-coordinate geometry to four Ag and ten Ga atoms. There are two shorter (3.16 Å) and two longer (3.40 Å) Tm–Ag bond lengths. There are a spread of Tm–Ga bond distances ranging from 3.07–3.32 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Tm, four equivalent Ag, and four equivalent Ga atoms to form distorted AgTm4Ga4Ag4 cuboctahedra that share edges with two equivalent TmGa12 cuboctahedra and faces with two equivalent AgTm4Ga4Ag4 cuboctahedra. All Ag–Ag bond lengths are 2.82 Å. All Ag–Ga bond lengths are 2.77 Å. In the second Ag site, Ag is bonded in a 10-coordinate geometry to two equivalent Tm, two equivalent Ag, and six Ga atoms. There are two shorter (2.65 Å) and four longer (2.85 Å) Ag–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Tm, three Ag, and three equivalent Ga atoms. There are two shorter (2.62 Å) and one longer (2.70 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four Tm, one Ag, and four Ga atoms. The Ga–Ga bond length is 2.49 Å.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1687573
- Report Number(s):
- mp-1103847
- Country of Publication:
- United States
- Language:
- English
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