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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Experimental characterization and atomistic simulation of grain boundary segregation in Mg-Y alloys

As a rare earth solute element in Mg alloys, Y has the beneficial effects of increasing both the strength and the ductility as well as weakening the crystallographic texture. To achieve a more fundamental understanding on how Y addition affects the microstructural evolution and mechanical properties, the Y segregation behavior at grain boundaries was investigated in Mg-1wt.%Y and Mg-7wt.%Y alloys at different conditions. The segregation intensity and its dependence on the grain boundary misorientation angle were experimentally characterized and computationally predicted. Strong segregation at grain boundaries was observed in both low and high Y-containing alloys. Y segregation was found to remain in alloy Mg-7Y after high-temperature annealing heat treatment at 540 °C. No direct correlation between the Y segregation intensity and the grain boundary misorientation angle could be established based on either the experimental characterization or the atomistic simulation with a spectral model. We thus conclude that grain boundary segregation of Y is independent of grain boundary misorientation angle.

Grain boundary↗
DOE OSTI2020

Revealing the Subsurface Basal $\langle$a$\rangle$ Dislocation Activity in Magnesium Through Lattice Rotation Analysis

A method was proposed in this study to reveal the subsurface basal dislocation activity in Mg-Y alloy and determine the corresponding Burgers vector. This is achieved by correlating the slip directions of dislocations to the lattice rotation represented by the {0001} pole figure. The identified basal slip system by this approach was verified by micro-Laue diffraction. This method can be applied as a complementary method to the conventional slip trace analysis to study the dislocation behavior of Mg alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Activation of dislocations in Mg with solute Y

Mg-Y cast alloy shows excellent ductility (elongation to failure > 15%) compared with pure Mg and commercial Mg cast alloys. By monitoring the microstructure evolution during an in situ tensile test of a Mg-2.5 wt%Y alloy, we identify the activation of prismatic slip, which is rare in Mg. Synchrotron X-ray micro-beam Laue diffraction (μ-Laue) and transmission electron microscopy revealed the morphology of prismatic slip bands and individual dislocations. Density functional theory and molecular dynamics calculations indicate that solute Y can significantly reduce the stacking fault energy (SFE) along direction on prismatic plane in Mg lattice and thus facilitate the nucleation of dislocations during deformation. The presence of free dislocations in the Mg lattice can also lead to nucleation of {10–12} twins even under unfavorable geometric conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Formation of I 1 stacking fault by deformation defect evolution from grain boundaries in Mg

I 1 stacking faults (SFs) in Mg alloys are regarded as the nucleation sites of $\langle \text{c+a} \rangle$ dislocations that are critical for these alloys to achieve high ductility. Previously it was proposed that the formation of I 1 SFs requires the accumulations of a large number of vacancies, which are difficult to achieve at low temperatures. In this study, molecular dynamics (MD) and molecular statics (MS) simulations based on empirical interatomic potentials were applied to investigate the deformation defect evolutions from the symmetric tilt grain boundaries (GBs) in Mg and Mg-Y alloys under external loading along $\langle c \rangle$-axis. The results show the planar faults (PFs) on Pyramidal I planes first appear due to the nucleation and glide of $\langle {\frac {1}{2}}c + p\rangle$ partial dislocations from GBs, where $\langle p\rangle$ = ${\frac {1}{3}} \langle10\bar{1}0\rangle$. These partial dislocations with pyramidal PFs interact with other defects, including pyramidal PFs themselves, GBs, and $\langle p\rangle$ partial dislocations, generating a large amount of I 1 SFs. Detailed analyses show the nucleation and growth of I 1 SFs are achieved by atomic shuffle events and deformation defect reactions without the requirements of vacancy diffusion. Our simulations also suggest the Y clusters at GBs can reduce the critical stress for the formation of pyramidal PFs and I 1 SFs, which provide a possible reason for the experimental observations that Y promotes the $\langle{\text{c+a}}\rangle$ dislocation activities.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg2 by Materials Project

Mg2Y is Hexagonal Laves 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 six equivalent Mg and six equivalent Y atoms to form a mixture of corner, edge, and face-sharing MgY6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.05 Å. All Mg–Y bond lengths are 3.56 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Y atoms to form a mixture of corner, edge, and face-sharing MgY6Mg6 cuboctahedra. There are two shorter (2.95 Å) and two longer (3.11 Å) Mg–Mg bond lengths. There are two shorter (3.53 Å) and four longer (3.54 Å) Mg–Y bond lengths. Y is bonded in a 12-coordinate geometry to twelve Mg and four equivalent Y atoms. There are one shorter (3.65 Å) and three longer (3.72 Å) Y–Y bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Mg24 by Materials Project

Mg24Y5 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.43 Å. There are a spread of Mg–Y bond distances ranging from 3.48–3.56 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two equivalent Y atoms. There are two shorter (3.32 Å) and four longer (3.35 Å) Mg–Mg bond lengths. There are one shorter (3.24 Å) and one longer (3.65 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to fifteen Mg and one Y atom. The Y–Y bond length is 3.67 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg by Materials Project

MgY is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Y atoms. All Mg–Y bond lengths are 3.29 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg3 by Materials Project

YMg3 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 Y atoms. All Mg–Mg bond lengths are 3.17 Å. All Mg–Y bond lengths are 3.17 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent Y atoms. All Mg–Y bond lengths are 3.66 Å. Y is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Mg by Materials Project

MgY2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight Y atoms. There are a spread of Mg–Y bond distances ranging from 3.29–3.34 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to six equivalent Mg and four equivalent Y atoms. There are two shorter (3.60 Å) and two longer (3.65 Å) Y–Y bond lengths. In the second Y site, Y is bonded to two equivalent Mg and ten Y atoms to form a mixture of distorted corner, edge, and face-sharing YY10Mg2 cuboctahedra. There are four shorter (3.41 Å) and two longer (3.70 Å) Y–Y bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg3 by Materials Project

YMg3 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 Y atoms to form distorted MgY4Mg8 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with fourteen MgY4Mg8 cuboctahedra, edges with six equivalent YMg12 cuboctahedra, edges with twelve MgY4Mg8 cuboctahedra, faces with four equivalent YMg12 cuboctahedra, and faces with sixteen MgY4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.44 Å. There are two shorter (3.26 Å) and two longer (3.35 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to eight equivalent Mg and four equivalent Y atoms to form distorted MgY4Mg8 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with fourteen MgY4Mg8 cuboctahedra, edges with six equivalent YMg12 cuboctahedra, edges with twelve equivalent MgY4Mg8 cuboctahedra, faces with four equivalent YMg12 cuboctahedra, and faces with sixteen MgY4Mg8 cuboctahedra. There are two shorter (3.26 Å) and two longer (3.35 Å) Mg–Y bond lengths. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with six equivalent YMg12 cuboctahedra, corners with twelve MgY4Mg8 cuboctahedra, edges with eighteen MgY4Mg8 cuboctahedra, faces with eight equivalent YMg12 cuboctahedra, and faces with twelve MgY4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg5 by Materials Project

Mg5Y crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to seven Mg and three equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.39 Å. There are two shorter (3.29 Å) and one longer (3.71 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded in a 8-coordinate geometry to seven Mg and two equivalent Y atoms. There are two shorter (3.03 Å) and two longer (3.19 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.23 Å. In the third Mg site, Mg is bonded in a distorted q6 geometry to eight Mg and two equivalent Y atoms. Both Mg–Y bond lengths are 3.52 Å. Y is bonded in a 8-coordinate geometry to twelve Mg and two equivalent Y atoms. Both Y–Y bond lengths are 3.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg2 by Materials Project

Mg2Y is Magnesium-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent YY9Mg3 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one YY9Mg3 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.27–3.34 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Y atoms to form MgY3Mg9 cuboctahedra that share corners with six equivalent YY9Mg3 cuboctahedra, corners with twelve MgY3Mg9 cuboctahedra, edges with six equivalent YY9Mg3 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with seven equivalent YY9Mg3 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.34 Å. All Mg–Y bond lengths are 3.43 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent YY9Mg3 cuboctahedra, corners with twelve MgY3Mg9 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one YY9Mg3 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are three shorter (3.27 Å) and six longer (3.34 Å) Mg–Mg bond lengths. Y is bonded to three equivalent Mg and nine equivalent Y atoms to form YY9Mg3 cuboctahedra that share corners with six equivalent YY9Mg3 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with six equivalent MgY3Mg9 cuboctahedra, edges with twelve equivalent YY9Mg3 cuboctahedra, faces with eight MgMg12 cuboctahedra, and faces with twelve equivalent YY9Mg3 cuboctahedra. There are six shorter (3.34 Å) and three longer (3.54 Å) Y–Y bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg2 by Materials Project

Mg2Y is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve YY6Mg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two YY6Mg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.28 Å) and six longer (3.32 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Y atoms to form MgY3Mg9 cuboctahedra that share corners with eighteen MgY3Mg9 cuboctahedra, edges with six equivalent YY6Mg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent YY6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.32 Å. All Mg–Y bond lengths are 3.44 Å. In the third Mg site, Mg is bonded to six equivalent Mg and six Y atoms to form MgY6Mg6 cuboctahedra that share corners with eighteen MgY3Mg9 cuboctahedra, edges with six equivalent MgY6Mg6 cuboctahedra, edges with twelve YY6Mg6 cuboctahedra, faces with eight MgY3Mg9 cuboctahedra, and faces with twelve YY6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.32 Å. All Mg–Y bond lengths are 3.41 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six Mg and six equivalent Y atoms to form YY6Mg6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve YY6Mg6 cuboctahedra, edges with six equivalent YY6Mg6 cuboctahedra, edges with twelve MgY3Mg9 cuboctahedra, faces with seven YY6Mg6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Y–Y bond lengths are 3.32 Å. In the second Y site, Y is bonded to six Mg and six equivalent Y atoms to form YY6Mg6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve YY6Mg6 cuboctahedra, edges with six equivalent YY6Mg6 cuboctahedra, edges with twelve MgY3Mg9 cuboctahedra, faces with seven YY6Mg6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Y–Mg bond lengths are 3.44 Å. All Y–Y bond lengths are 3.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg2 by Materials Project

Mg2Y is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form distorted MgY2Mg10 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with seven equivalent MgY4Mg8 cuboctahedra, edges with eleven equivalent YY6Mg6 cuboctahedra, faces with four equivalent YY6Mg6 cuboctahedra, and faces with sixteen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.49 Å. Both Mg–Y bond lengths are 3.37 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Y atoms to form distorted MgY4Mg8 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with three equivalent YY6Mg6 cuboctahedra, edges with fifteen MgY2Mg10 cuboctahedra, faces with eight equivalent YY6Mg6 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.49 Å. There are two shorter (3.36 Å) and two longer (3.39 Å) Mg–Y bond lengths. Y is bonded to six Mg and six equivalent Y atoms to form YY6Mg6 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with four equivalent YY6Mg6 cuboctahedra, edges with fourteen MgY2Mg10 cuboctahedra, faces with eight equivalent YY6Mg6 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra. There are four shorter (3.37 Å) and two longer (3.49 Å) Y–Y bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y11Mg76 by Materials Project

Mg76Y11 is alpha-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are forty-one inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.41 Å. There are two shorter (3.45 Å) and one longer (3.46 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.41 Å. There are three shorter (3.46 Å) and one longer (3.54 Å) Mg–Y bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.45 Å. There are a spread of Mg–Y bond distances ranging from 3.44–3.55 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.39 Å. There are a spread of Mg–Y bond distances ranging from 3.45–3.56 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.38 Å. There are a spread of Mg–Y bond distances ranging from 3.46–3.57 Å. In the sixth Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.40 Å. There are two shorter (3.46 Å) and one longer (3.48 Å) Mg–Y bond lengths. In the seventh Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.40 Å. There are two shorter (3.46 Å) and one longer (3.47 Å) Mg–Y bond lengths. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.44 Å. There are two shorter (3.46 Å) and one longer (3.57 Å) Mg–Y bond lengths. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.44 Å. There are two shorter (3.46 Å) and one longer (3.56 Å) Mg–Y bond lengths. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.44 Å. There are a spread of Mg–Y bond distances ranging from 3.44–3.55 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.89–3.43 Å. There are one shorter (3.44 Å) and one longer (3.56 Å) Mg–Y bond lengths. In the twelfth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.42 Å. There are a spread of Mg–Y bond distances ranging from 3.44–3.57 Å. In the thirteenth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.42 Å. There are a spread of Mg–Y bond distances ranging from 3.45–3.58 Å. In the fourteenth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.44 Å. There are two shorter (3.45 Å) and one longer (3.55 Å) Mg–Y bond lengths. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.44 Å. There are a spread of Mg–Y bond distances ranging from 3.44–3.55 Å. In the sixteenth Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.44 Å. There are one shorter (3.43 Å) and one longer (3.44 Å) Mg–Y bond lengths. In the seventeenth Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.39 Å. There are one shorter (3.44 Å) and two longer (3.45 Å) Mg–Y bond lengths. In the eighteenth Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.39 Å. There are a spread of Mg–Y bond distances ranging from 3.44–3.46 Å. In the nineteenth Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.44 Å. There are one shorter (3.43 Å) and one longer (3.46 Å) Mg–Y bond lengths. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with two equivalent MgYMg11 cuboctahedra, edges with four MgYMg11 cuboctahedra, and faces with three MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.36 Å. In the twenty-first Mg site, Mg is bonded to eleven Mg and one Y atom to form a mixture of distorted edge and corner-sharing MgYMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.27–3.37 Å. The Mg–Y bond length is 3.20 Å. In the twenty-second Mg site, Mg is bonded to eleven Mg and one Y atom to form distorted MgYMg11 cuboctahedra that share corners with four MgYMg11 cuboctahedra, edges with four MgMg12 cuboctahedra, and faces with two MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.27–3.36 Å. The Mg–Y bond length is 3.20 Å. In the twenty-third Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one Y atom. There are a spread of Mg–Mg bond distances ranging from 3.27–3.35 Å. The Mg–Y bond length is 3.20 Å. In the twenty-fourth Mg site, Mg is bonded to eleven Mg and one Y atom to form distorted MgYMg11 cuboctahedra that share corners with two MgMg12 cuboctahedra, edges with four MgMg12 cuboctahedra, and a faceface with one MgYMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.37 Å. The Mg–Y bond length is 3.20 Å. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four MgYMg11 cuboctahedra, edges with two equivalent MgYMg11 cuboctahedra, and faces with three MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.36 Å. In the twenty-sixth Mg site, Mg is bonded in a 1-coordinate geometry to twelve Mg and one Y atom. There are a spread of Mg–Mg bond distances ranging from 3.19–3.37 Å. The Mg–Y bond length is 3.68 Å. In the twenty-seventh Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.31–3.37 Å. There are one shorter (3.21 Å) and one longer (3.68 Å) Mg–Y bond lengths. In the twenty-eighth Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.32–3.36 Å. There are one shorter (3.20 Å) and one longer (3.68 Å) Mg–Y bond lengths. In the twenty-ninth Mg site, Mg is bonded to eleven Mg and one Y atom to form a mixture of distorted edge, face, and corner-sharing MgYMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.29–3.36 Å. The Mg–Y bond length is 3.19 Å. In the thirtieth Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two Y atoms. There are one shorter (3.34 Å) and one longer (3.35 Å) Mg–Mg bond lengths. There are one shorter (3.23 Å) and one longer (3.67 Å) Mg–Y bond lengths. In the thirty-first Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two equivalent Y atoms. Both Mg–Mg bond lengths are 3.34 Å. There are one shorter (3.22 Å) and one longer (3.67 Å) Mg–Y bond lengths. In the thirty-second Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two Y atoms. There are one shorter (3.34 Å) and one longer (3.35 Å) Mg–Mg bond lengths. There are one shorter (3.23 Å) and one longer (3.67 Å) Mg–Y bond lengths. In the thirty-third Mg site, Mg is bonded in a 1-coordinate geometry to twelve Mg and one Y atom. There are one shorter (3.20 Å) and one longer (3.33 Å) Mg–Mg bond lengths. The Mg–Y bond length is 3.67 Å. In the thirty-fourth Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two Y atoms. The Mg–Mg bond length is 3.31 Å. There are one shorter (3.23 Å) and one longer (3.66 Å) Mg–Y bond lengths. In the thirty-fifth Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two Y atoms. The Mg–Mg bond length is 3.32 Å. There are one shorter (3.22 Å) and one longer (3.66 Å) Mg–Y bond lengths. In the thirty-sixth Mg site, Mg is bonded in a 1-coordinate geometry to twelve Mg and one Y atom. The Mg–Mg bond length is 3.20 Å. The Mg–Y bond length is 3.67 Å. In the thirty-seventh Mg site, Mg is bonded in a 1-coordinate geometry to twelve Mg and one Y atom. The Mg–Mg bond length is 3.20 Å. The Mg–Y bond length is 3.66 Å. In the thirty-eighth Mg site, Mg is bonded in a 1-coordinate geometry to twelve Mg and one Y atom. The Mg–Mg bond length is 3.20 Å. The Mg–Y bond length is 3.65 Å. In the thirty-ninth Mg site, Mg is bonded in a 4-coordinate geometry to nine Mg and one Y atom. The Mg–Y bond length is 3.56 Å. In the fortieth Mg site, Mg is bonded in a 4-coordinate geometry to nine Mg and one Y atom. The Mg–Y bond length is 3.56 Å. In the forty-first Mg site, Mg is bonded in a 4-coordinate geometry to nine Mg and one Y atom. The Mg–Y bond length is 3.57 Å. There are six inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to fourteen Mg and two equivalent Y atoms. Both Y–Y bond lengths are 3.63 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to thirteen Mg and three Y atoms. There are one shorter (3.62 Å) and two longer (3.64 Å) Y–Y bond lengths. In the third Y site, Y is bonded in a 3-coordinate geometry to fifteen Mg and one Y atom. In the fourth Y site, Y is bonded in a 3-coordinate geometry to fifteen Mg and one Y atom. In the fifth Y site, Y is bonded in a 3-coordinate geometry to fifteen Mg and one Y atom. In the sixth Y site, Y is bonded in a 3-coordinate geometry to fifteen Mg and one Y atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Mg by Materials Project

MgY2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Y atoms to form distorted MgY9Mg3 cuboctahedra that share corners with nine equivalent MgY9Mg3 cuboctahedra, corners with nine equivalent YY6Mg6 cuboctahedra, edges with six equivalent MgY9Mg3 cuboctahedra, edges with twelve YY8Mg4 cuboctahedra, faces with five equivalent MgY9Mg3 cuboctahedra, and faces with fifteen YY8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.49 Å. There are six shorter (3.45 Å) and three longer (3.49 Å) Mg–Y bond lengths. There are four inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen YY8Mg4 cuboctahedra, edges with eight equivalent MgY9Mg3 cuboctahedra, edges with ten YY8Mg4 cuboctahedra, faces with eight equivalent MgY9Mg3 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.44–3.60 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen YY8Mg4 cuboctahedra, edges with eight equivalent MgY9Mg3 cuboctahedra, edges with ten YY8Mg4 cuboctahedra, faces with eight equivalent MgY9Mg3 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.44–3.60 Å. In the third Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen YY8Mg4 cuboctahedra, edges with eight equivalent MgY9Mg3 cuboctahedra, edges with ten YY8Mg4 cuboctahedra, faces with eight equivalent MgY9Mg3 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. Both Y–Y bond lengths are 3.50 Å. In the fourth Y site, Y is bonded to six equivalent Mg and six Y atoms to form YY6Mg6 cuboctahedra that share corners with eighteen equivalent MgY9Mg3 cuboctahedra, edges with eighteen YY8Mg4 cuboctahedra, faces with six equivalent MgY9Mg3 cuboctahedra, and faces with fourteen YY8Mg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Mg by Materials Project

MgY5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten Y atoms. There are a spread of Mg–Y bond distances ranging from 3.48–3.60 Å. There are five inequivalent Y sites. In the first Y site, Y is bonded to twelve Y atoms to form YY12 cuboctahedra that share corners with eighteen YY12 cuboctahedra, edges with ten YY8Mg4 cuboctahedra, and faces with eighteen YY12 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.49–3.63 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form a mixture of edge, corner, and face-sharing YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.52–3.59 Å. In the third Y site, Y is bonded to two equivalent Mg and ten Y atoms to form a mixture of edge, corner, and face-sharing YY10Mg2 cuboctahedra. There are four shorter (3.49 Å) and two longer (3.59 Å) Y–Y bond lengths. In the fourth Y site, Y is bonded to two equivalent Mg and ten Y atoms to form YY10Mg2 cuboctahedra that share corners with twelve YY10Mg2 cuboctahedra, edges with fifteen YY8Mg4 cuboctahedra, and faces with eighteen YY12 cuboctahedra. There are two shorter (3.59 Å) and two longer (3.60 Å) Y–Y bond lengths. In the fifth Y site, Y is bonded to two equivalent Mg and ten Y atoms to form YY10Mg2 cuboctahedra that share corners with twelve YY10Mg2 cuboctahedra, edges with fifteen YY12 cuboctahedra, and faces with eighteen YY12 cuboctahedra. Both Y–Y bond lengths are 3.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg2 by Materials Project

Mg2Y is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent Y atoms to form MgY5Mg7 cuboctahedra that share corners with nine equivalent MgY5Mg7 cuboctahedra, corners with nine equivalent YY2Mg10 cuboctahedra, edges with four equivalent YY2Mg10 cuboctahedra, edges with fourteen equivalent MgY5Mg7 cuboctahedra, faces with seven equivalent YY2Mg10 cuboctahedra, and faces with thirteen equivalent MgY5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.32–3.37 Å. There are a spread of Mg–Y bond distances ranging from 3.26–3.43 Å. Y is bonded to ten equivalent Mg and two equivalent Y atoms to form YY2Mg10 cuboctahedra that share corners with eighteen equivalent MgY5Mg7 cuboctahedra, edges with eight equivalent MgY5Mg7 cuboctahedra, edges with ten equivalent YY2Mg10 cuboctahedra, faces with six equivalent YY2Mg10 cuboctahedra, and faces with fourteen equivalent MgY5Mg7 cuboctahedra. Both Y–Y bond lengths are 3.44 Å.

36 MATERIALS SCIENCE↗