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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TmMg3 by Materials Project

Mg3Tm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Tm atoms to form MgTm4Mg8 cuboctahedra that share corners with four equivalent TmMg12 cuboctahedra, corners with fourteen MgTm4Mg8 cuboctahedra, edges with six equivalent TmMg12 cuboctahedra, edges with twelve MgTm4Mg8 cuboctahedra, faces with four equivalent TmMg12 cuboctahedra, and faces with sixteen MgTm4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.37 Å. There are two shorter (3.24 Å) and two longer (3.31 Å) Mg–Tm bond lengths. In the second Mg site, Mg is bonded to eight equivalent Mg and four equivalent Tm atoms to form MgTm4Mg8 cuboctahedra that share corners with four equivalent TmMg12 cuboctahedra, corners with fourteen MgTm4Mg8 cuboctahedra, edges with six equivalent TmMg12 cuboctahedra, edges with twelve equivalent MgTm4Mg8 cuboctahedra, faces with four equivalent TmMg12 cuboctahedra, and faces with sixteen MgTm4Mg8 cuboctahedra. There are two shorter (3.24 Å) and two longer (3.31 Å) Mg–Tm bond lengths. Tm is bonded to twelve Mg atoms to form TmMg12 cuboctahedra that share corners with six equivalent TmMg12 cuboctahedra, corners with twelve MgTm4Mg8 cuboctahedra, edges with eighteen MgTm4Mg8 cuboctahedra, faces with eight equivalent TmMg12 cuboctahedra, and faces with twelve MgTm4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMg3 by Materials Project

Mg3Tm is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tm atoms. All Mg–Mg bond lengths are 3.16 Å. All Mg–Tm bond lengths are 3.16 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Tm atoms. All Mg–Tm bond lengths are 3.64 Å. Tm is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMg3 by Materials Project

Mg3Tm is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Tm atoms to form MgTm4Mg8 cuboctahedra that share corners with twelve equivalent MgTm4Mg8 cuboctahedra, edges with eight equivalent TmMg12 cuboctahedra, edges with sixteen equivalent MgTm4Mg8 cuboctahedra, faces with four equivalent TmMg12 cuboctahedra, and faces with fourteen equivalent MgTm4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.27 Å. All Mg–Tm bond lengths are 3.27 Å. Tm is bonded to twelve equivalent Mg atoms to form TmMg12 cuboctahedra that share corners with twelve equivalent TmMg12 cuboctahedra, edges with twenty-four equivalent MgTm4Mg8 cuboctahedra, faces with six equivalent TmMg12 cuboctahedra, and faces with twelve equivalent MgTm4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMg3 by Materials Project

Mg3Tm is Uranium Silicide structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Tm atoms to form MgTm4Mg8 cuboctahedra that share corners with twelve equivalent MgTm4Mg8 cuboctahedra, edges with eight equivalent TmMg12 cuboctahedra, faces with four equivalent TmMg12 cuboctahedra, and faces with six equivalent MgTm4Mg8 cuboctahedra. There are four shorter (3.20 Å) and four longer (3.21 Å) Mg–Mg bond lengths. All Mg–Tm bond lengths are 3.51 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Tm atoms. All Mg–Tm bond lengths are 3.20 Å. In the third Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Tm atoms. All Mg–Tm bond lengths are 3.21 Å. Tm is bonded to twelve Mg atoms to form distorted TmMg12 cuboctahedra that share corners with twelve equivalent TmMg12 cuboctahedra, edges with eight equivalent MgTm4Mg8 cuboctahedra, faces with four equivalent MgTm4Mg8 cuboctahedra, and faces with six equivalent TmMg12 cuboctahedra.

36 MATERIALS SCIENCE↗