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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgTa by Materials Project

MgTa is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Ta atoms to form MgMg4Ta8 cuboctahedra that share corners with eight equivalent TaMg8Ta4 cuboctahedra, corners with ten equivalent MgMg4Ta8 cuboctahedra, edges with six equivalent MgMg4Ta8 cuboctahedra, edges with twelve equivalent TaMg8Ta4 cuboctahedra, faces with eight equivalent TaMg8Ta4 cuboctahedra, and faces with twelve equivalent MgMg4Ta8 cuboctahedra. There are two shorter (2.86 Å) and two longer (2.90 Å) Mg–Mg bond lengths. There are a spread of Mg–Ta bond distances ranging from 3.01–3.22 Å. Ta is bonded to eight equivalent Mg and four equivalent Ta atoms to form TaMg8Ta4 cuboctahedra that share corners with eight equivalent MgMg4Ta8 cuboctahedra, corners with ten equivalent TaMg8Ta4 cuboctahedra, edges with six equivalent TaMg8Ta4 cuboctahedra, edges with twelve equivalent MgMg4Ta8 cuboctahedra, faces with eight equivalent MgMg4Ta8 cuboctahedra, and faces with twelve equivalent TaMg8Ta4 cuboctahedra. There are two shorter (2.78 Å) and two longer (2.86 Å) Ta–Ta bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Ta by Materials Project

Mg3Ta 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 Ta atoms to form MgMg8Ta4 cuboctahedra that share corners with twelve equivalent MgMg8Ta4 cuboctahedra, edges with eight equivalent TaMg12 cuboctahedra, edges with sixteen equivalent MgMg8Ta4 cuboctahedra, faces with four equivalent TaMg12 cuboctahedra, and faces with fourteen equivalent MgMg8Ta4 cuboctahedra. All Mg–Mg bond lengths are 3.04 Å. All Mg–Ta bond lengths are 3.04 Å. Ta is bonded to twelve equivalent Mg atoms to form TaMg12 cuboctahedra that share corners with twelve equivalent TaMg12 cuboctahedra, edges with twenty-four equivalent MgMg8Ta4 cuboctahedra, faces with six equivalent TaMg12 cuboctahedra, and faces with twelve equivalent MgMg8Ta4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTa3 by Materials Project

MgTa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve Ta atoms to form MgTa12 cuboctahedra that share corners with six equivalent MgTa12 cuboctahedra, corners with twelve TaMg4Ta8 cuboctahedra, edges with eighteen TaMg4Ta8 cuboctahedra, faces with eight equivalent MgTa12 cuboctahedra, and faces with twelve TaMg4Ta8 cuboctahedra. There are six shorter (2.98 Å) and six longer (2.99 Å) Mg–Ta bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Mg and eight Ta atoms to form TaMg4Ta8 cuboctahedra that share corners with four equivalent MgTa12 cuboctahedra, corners with fourteen TaMg4Ta8 cuboctahedra, edges with six equivalent MgTa12 cuboctahedra, edges with twelve TaMg4Ta8 cuboctahedra, faces with four equivalent MgTa12 cuboctahedra, and faces with sixteen TaMg4Ta8 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.90–3.05 Å. In the second Ta site, Ta is bonded to four equivalent Mg and eight equivalent Ta atoms to form TaMg4Ta8 cuboctahedra that share corners with four equivalent MgTa12 cuboctahedra, corners with fourteen TaMg4Ta8 cuboctahedra, edges with six equivalent MgTa12 cuboctahedra, edges with twelve equivalent TaMg4Ta8 cuboctahedra, faces with four equivalent MgTa12 cuboctahedra, and faces with sixteen TaMg4Ta8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTa3 by Materials Project

MgTa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms. There are eight shorter (2.89 Å) and six longer (3.33 Å) Mg–Ta bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ta atoms. All Ta–Ta bond lengths are 2.89 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to six equivalent Mg and eight equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg149Ta by Materials Project

Mg149Ta is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to eleven Mg and one Ta atom to form MgMg11Ta cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, a faceface with one TaMg12 cuboctahedra, and faces with nineteen MgMg11Ta cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.24 Å. The Mg–Ta bond length is 3.10 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one TaMg12 cuboctahedra, corners with seventeen MgMg11Ta cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, and faces with twenty MgMg11Ta cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.26 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ta cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are eight shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ta cuboctahedra, an edgeedge with one TaMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Ta cuboctahedra. There are two shorter (3.17 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ta cuboctahedra, an edgeedge with one TaMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Ta cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ta cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.18 Å) and six longer (3.19 Å) Mg–Mg bond lengths. In the seventh Mg site, Mg is bonded to eleven Mg and one Ta atom to form distorted MgMg11Ta cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, a faceface with one TaMg12 cuboctahedra, and faces with nineteen MgMg11Ta cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.25 Å. The Mg–Ta bond length is 3.09 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, a faceface with one TaMg12 cuboctahedra, and faces with nineteen MgMg11Ta cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one TaMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Ta cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, and faces with twenty MgMg11Ta cuboctahedra. There are three shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Ta cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one TaMg12 cuboctahedra, corners with seventeen MgMg11Ta cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ta cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are four shorter (3.19 Å) and three longer (3.20 Å) Mg–Mg bond lengths. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ta cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one TaMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ta cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.18 Å) and one longer (3.19 Å) Mg–Mg bond lengths. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Ta cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are one shorter (3.18 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are four shorter (3.19 Å) and one longer (3.20 Å) Mg–Mg bond lengths. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are four shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and one longer (3.20 Å) Mg–Mg bond lengths. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. Ta is bonded to twelve Mg atoms to form TaMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Ta cuboctahedra.

36 MATERIALS SCIENCE↗