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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Th6Mg23 by Materials Project

Mg23Th6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to ten Mg and three equivalent Th atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.43 Å. All Mg–Th bond lengths are 3.71 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Th atoms to form a mixture of distorted corner and face-sharing MgTh3Mg9 cuboctahedra. There are three shorter (2.92 Å) and three longer (3.24 Å) Mg–Mg bond lengths. All Mg–Th bond lengths are 3.45 Å. In the third Mg site, Mg is bonded to eight Mg and four equivalent Th atoms to form distorted MgTh4Mg8 cuboctahedra that share corners with twelve MgTh4Mg8 cuboctahedra and faces with sixteen MgTh3Mg9 cuboctahedra. All Mg–Th bond lengths are 3.70 Å. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Th is bonded in a 4-coordinate geometry to twelve Mg and four equivalent Th atoms. All Th–Th bond lengths are 3.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThMg2 by Materials Project

ThMg2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Th atoms to form a mixture of edge, face, and corner-sharing MgTh6Mg6 cuboctahedra. There are two shorter (3.03 Å) and four longer (3.04 Å) Mg–Mg bond lengths. All Mg–Th bond lengths are 3.53 Å. In the second Mg site, Mg is bonded to six Mg and six Th atoms to form a mixture of edge, face, and corner-sharing MgTh6Mg6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.94–3.13 Å. There are two shorter (3.53 Å) and four longer (3.55 Å) Mg–Th bond lengths. In the third Mg site, Mg is bonded to six Mg and six Th atoms to form a mixture of edge, face, and corner-sharing MgTh6Mg6 cuboctahedra. There are three shorter (3.56 Å) and three longer (3.57 Å) Mg–Th bond lengths. There are five inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to twelve Mg and four Th atoms. There are one shorter (3.66 Å) and three longer (3.73 Å) Th–Th bond lengths. In the second Th site, Th is bonded in a 12-coordinate geometry to twelve Mg and four Th atoms. There are three shorter (3.53 Å) and three longer (3.57 Å) Th–Mg bond lengths. There are one shorter (3.60 Å) and three longer (3.73 Å) Th–Th bond lengths. In the third Th site, Th is bonded in a 12-coordinate geometry to twelve Mg and four Th atoms. All Th–Mg bond lengths are 3.53 Å. In the fourth Th site, Th is bonded in a 12-coordinate geometry to twelve Mg and four Th atoms. All Th–Mg bond lengths are 3.56 Å. In the fifth Th site, Th is bonded in a 12-coordinate geometry to twelve Mg and four Th atoms. All Th–Mg bond lengths are 3.57 Å. There are one shorter (3.60 Å) and three longer (3.73 Å) Th–Th bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThMg2 by Materials Project

ThMg2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Th atoms to form a mixture of corner, edge, and face-sharing MgTh6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. All Mg–Th bond lengths are 3.55 Å. Th is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Th atoms. All Th–Th bond lengths are 3.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Mg by Materials Project

MgTh3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Th atoms to form MgTh12 cuboctahedra that share corners with twelve equivalent MgTh12 cuboctahedra, edges with twenty-four equivalent ThTh8Mg4 cuboctahedra, faces with six equivalent MgTh12 cuboctahedra, and faces with twelve equivalent ThTh8Mg4 cuboctahedra. All Mg–Th bond lengths are 3.51 Å. Th is bonded to four equivalent Mg and eight equivalent Th atoms to form ThTh8Mg4 cuboctahedra that share corners with twelve equivalent ThTh8Mg4 cuboctahedra, edges with eight equivalent MgTh12 cuboctahedra, edges with sixteen equivalent ThTh8Mg4 cuboctahedra, faces with four equivalent MgTh12 cuboctahedra, and faces with fourteen equivalent ThTh8Mg4 cuboctahedra. All Th–Th bond lengths are 3.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThMg3 by Materials Project

Mg3Th crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Th atoms to form distorted MgTh4Mg8 cuboctahedra that share corners with four equivalent ThMg12 cuboctahedra, corners with fourteen equivalent MgTh4Mg8 cuboctahedra, edges with six equivalent ThMg12 cuboctahedra, edges with twelve equivalent MgTh4Mg8 cuboctahedra, faces with four equivalent ThMg12 cuboctahedra, and faces with sixteen equivalent MgTh4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.51 Å. There are two shorter (3.31 Å) and two longer (3.39 Å) Mg–Th bond lengths. Th is bonded to twelve equivalent Mg atoms to form ThMg12 cuboctahedra that share corners with six equivalent ThMg12 cuboctahedra, corners with twelve equivalent MgTh4Mg8 cuboctahedra, edges with eighteen equivalent MgTh4Mg8 cuboctahedra, faces with eight equivalent ThMg12 cuboctahedra, and faces with twelve equivalent MgTh4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Mg by Materials Project

MgTh3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Th atoms to form MgTh12 cuboctahedra that share corners with four equivalent MgTh12 cuboctahedra, corners with eight equivalent ThTh8Mg4 cuboctahedra, edges with eight equivalent MgTh12 cuboctahedra, edges with sixteen equivalent ThTh8Mg4 cuboctahedra, faces with four equivalent MgTh12 cuboctahedra, and faces with fourteen ThTh8Mg4 cuboctahedra. There are four shorter (3.48 Å) and eight longer (3.53 Å) Mg–Th bond lengths. There are two inequivalent Th sites. In the first Th site, Th is bonded to four equivalent Mg and eight equivalent Th atoms to form ThTh8Mg4 cuboctahedra that share corners with four equivalent ThTh8Mg4 cuboctahedra, corners with eight equivalent MgTh12 cuboctahedra, edges with twenty-four ThTh8Mg4 cuboctahedra, faces with six equivalent MgTh12 cuboctahedra, and faces with twelve ThTh8Mg4 cuboctahedra. All Th–Th bond lengths are 3.53 Å. In the second Th site, Th is bonded to four equivalent Mg and eight Th atoms to form ThTh8Mg4 cuboctahedra that share corners with twelve equivalent ThTh8Mg4 cuboctahedra, edges with eight equivalent MgTh12 cuboctahedra, edges with sixteen ThTh8Mg4 cuboctahedra, faces with four equivalent MgTh12 cuboctahedra, and faces with fourteen ThTh8Mg4 cuboctahedra. All Th–Th bond lengths are 3.48 Å.

36 MATERIALS SCIENCE↗