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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgZr3 by Materials Project

MgZr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Zr atoms to form MgZr12 cuboctahedra that share corners with six equivalent MgZr12 cuboctahedra, corners with twelve equivalent ZrMg4Zr8 cuboctahedra, edges with eighteen equivalent ZrMg4Zr8 cuboctahedra, faces with eight equivalent MgZr12 cuboctahedra, and faces with twelve equivalent ZrMg4Zr8 cuboctahedra. There are six shorter (3.16 Å) and six longer (3.18 Å) Mg–Zr bond lengths. Zr is bonded to four equivalent Mg and eight equivalent Zr atoms to form ZrMg4Zr8 cuboctahedra that share corners with four equivalent MgZr12 cuboctahedra, corners with fourteen equivalent ZrMg4Zr8 cuboctahedra, edges with six equivalent MgZr12 cuboctahedra, edges with twelve equivalent ZrMg4Zr8 cuboctahedra, faces with four equivalent MgZr12 cuboctahedra, and faces with sixteen equivalent ZrMg4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.15–3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZr by Materials Project

ZrMg is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Zr atoms to form MgMg4Zr8 cuboctahedra that share corners with twelve equivalent MgMg4Zr8 cuboctahedra, edges with eight equivalent MgMg4Zr8 cuboctahedra, edges with sixteen equivalent ZrMg8Zr4 cuboctahedra, faces with eight equivalent ZrMg8Zr4 cuboctahedra, and faces with ten equivalent MgMg4Zr8 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. All Mg–Zr bond lengths are 3.16 Å. Zr is bonded to eight equivalent Mg and four equivalent Zr atoms to form ZrMg8Zr4 cuboctahedra that share corners with twelve equivalent ZrMg8Zr4 cuboctahedra, edges with eight equivalent ZrMg8Zr4 cuboctahedra, edges with sixteen equivalent MgMg4Zr8 cuboctahedra, faces with eight equivalent MgMg4Zr8 cuboctahedra, and faces with ten equivalent ZrMg8Zr4 cuboctahedra. All Zr–Zr bond lengths are 3.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZr2 by Materials Project

MgZr2 is alpha Samarium-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with six equivalent MgMg6Zr6 cuboctahedra, corners with twelve equivalent ZrMg3Zr9 cuboctahedra, edges with six equivalent MgMg6Zr6 cuboctahedra, edges with twelve equivalent ZrMg3Zr9 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with fourteen equivalent ZrMg3Zr9 cuboctahedra. All Mg–Mg bond lengths are 3.24 Å. All Mg–Zr bond lengths are 3.25 Å. Zr is bonded to three equivalent Mg and nine equivalent Zr atoms to form ZrMg3Zr9 cuboctahedra that share corners with six equivalent MgMg6Zr6 cuboctahedra, corners with nine equivalent ZrMg3Zr9 cuboctahedra, edges with six equivalent MgMg6Zr6 cuboctahedra, edges with fifteen equivalent ZrMg3Zr9 cuboctahedra, faces with seven equivalent MgMg6Zr6 cuboctahedra, and faces with twelve equivalent ZrMg3Zr9 cuboctahedra. There are three shorter (3.10 Å) and six longer (3.24 Å) Zr–Zr bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZr3 by Materials Project

MgZr3 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 Zr atoms. There are eight shorter (3.07 Å) and six longer (3.55 Å) Mg–Zr bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Zr atoms. All Zr–Zr bond lengths are 3.07 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Zr by Materials Project

Mg3Zr 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 Zr atoms to form MgMg8Zr4 cuboctahedra that share corners with twelve equivalent MgMg8Zr4 cuboctahedra, edges with eight equivalent ZrMg12 cuboctahedra, edges with sixteen equivalent MgMg8Zr4 cuboctahedra, faces with four equivalent ZrMg12 cuboctahedra, and faces with fourteen equivalent MgMg8Zr4 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. All Mg–Zr bond lengths are 3.15 Å. Zr is bonded to twelve equivalent Mg atoms to form ZrMg12 cuboctahedra that share corners with twelve equivalent ZrMg12 cuboctahedra, edges with twenty-four equivalent MgMg8Zr4 cuboctahedra, faces with six equivalent ZrMg12 cuboctahedra, and faces with twelve equivalent MgMg8Zr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZr by Materials Project

ZrMg is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with twelve MgMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, edges with twelve equivalent ZrMg6Zr6 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with twelve equivalent ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. All Mg–Zr bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with five equivalent ZrMg6Zr10 cuboctahedra, corners with twelve MgMg6Zr6 cuboctahedra, edges with ten ZrMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with fifteen ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. All Mg–Zr bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to six equivalent Mg and six Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with five equivalent ZrMg6Zr10 cuboctahedra, corners with twelve MgMg6Zr6 cuboctahedra, edges with ten ZrMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with fifteen ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. All Mg–Zr bond lengths are 3.28 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six Mg and six equivalent Zr atoms to form ZrMg6Zr6 cuboctahedra that share corners with twelve ZrMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, edges with twelve ZrMg6Zr6 cuboctahedra, faces with six equivalent ZrMg6Zr6 cuboctahedra, and faces with twelve MgMg6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.07 Å. In the second Zr site, Zr is bonded to six Mg and ten equivalent Zr atoms to form ZrMg6Zr10 cuboctahedra that share corners with ten MgMg6Zr6 cuboctahedra, corners with twelve ZrMg6Zr6 cuboctahedra, edges with eight MgMg6Zr6 cuboctahedra, edges with sixteen ZrMg6Zr6 cuboctahedra, faces with sixteen equivalent ZrMg6Zr10 cuboctahedra, and faces with eighteen MgMg6Zr6 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.07–6.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZr by Materials Project

ZrMg is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with eighteen equivalent MgMg6Zr6 cuboctahedra, edges with six equivalent MgMg6Zr6 cuboctahedra, edges with twelve equivalent ZrMg6Zr6 cuboctahedra, faces with eight equivalent MgMg6Zr6 cuboctahedra, and faces with twelve equivalent ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.06 Å. All Mg–Zr bond lengths are 3.28 Å. Zr is bonded to six equivalent Mg and six equivalent Zr atoms to form ZrMg6Zr6 cuboctahedra that share corners with eighteen equivalent ZrMg6Zr6 cuboctahedra, edges with six equivalent ZrMg6Zr6 cuboctahedra, edges with twelve equivalent MgMg6Zr6 cuboctahedra, faces with eight equivalent ZrMg6Zr6 cuboctahedra, and faces with twelve equivalent MgMg6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Zr by Materials Project

Mg3Zr 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 distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Zr atoms. All Mg–Mg bond lengths are 3.05 Å. All Mg–Zr bond lengths are 3.53 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Zr atoms. All Mg–Zr bond lengths are 3.05 Å. Zr is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZr3 by Materials Project

MgZr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Zr atoms to form MgZr12 cuboctahedra that share corners with twelve equivalent MgZr12 cuboctahedra, edges with twenty-four equivalent ZrMg4Zr8 cuboctahedra, faces with six equivalent MgZr12 cuboctahedra, and faces with twelve equivalent ZrMg4Zr8 cuboctahedra. All Mg–Zr bond lengths are 3.16 Å. Zr is bonded to four equivalent Mg and eight equivalent Zr atoms to form ZrMg4Zr8 cuboctahedra that share corners with twelve equivalent ZrMg4Zr8 cuboctahedra, edges with eight equivalent MgZr12 cuboctahedra, edges with sixteen equivalent ZrMg4Zr8 cuboctahedra, faces with four equivalent MgZr12 cuboctahedra, and faces with fourteen equivalent ZrMg4Zr8 cuboctahedra. All Zr–Zr bond lengths are 3.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZr3 by Materials Project

MgZr3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Zr atoms to form MgZr12 cuboctahedra that share corners with four equivalent MgZr12 cuboctahedra, corners with eight equivalent ZrMg4Zr8 cuboctahedra, edges with eight equivalent MgZr12 cuboctahedra, edges with sixteen equivalent ZrMg4Zr8 cuboctahedra, faces with four equivalent MgZr12 cuboctahedra, and faces with fourteen ZrMg4Zr8 cuboctahedra. There are four shorter (3.15 Å) and eight longer (3.18 Å) Mg–Zr bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Mg and eight equivalent Zr atoms to form ZrMg4Zr8 cuboctahedra that share corners with four equivalent ZrMg4Zr8 cuboctahedra, corners with eight equivalent MgZr12 cuboctahedra, edges with twenty-four ZrMg4Zr8 cuboctahedra, faces with six equivalent MgZr12 cuboctahedra, and faces with twelve ZrMg4Zr8 cuboctahedra. All Zr–Zr bond lengths are 3.18 Å. In the second Zr site, Zr is bonded to four equivalent Mg and eight Zr atoms to form ZrMg4Zr8 cuboctahedra that share corners with twelve equivalent ZrMg4Zr8 cuboctahedra, edges with eight equivalent MgZr12 cuboctahedra, edges with sixteen ZrMg4Zr8 cuboctahedra, faces with four equivalent MgZr12 cuboctahedra, and faces with fourteen ZrMg4Zr8 cuboctahedra. All Zr–Zr bond lengths are 3.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZr by Materials Project

ZrMg 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 Zr atoms. All Mg–Zr bond lengths are 3.05 Å. Zr is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Zr by Materials Project

Mg3Zr is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Zr atoms to form MgMg8Zr4 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with fourteen equivalent MgMg8Zr4 cuboctahedra, edges with six equivalent ZrMg12 cuboctahedra, edges with twelve equivalent MgMg8Zr4 cuboctahedra, faces with four equivalent ZrMg12 cuboctahedra, and faces with sixteen equivalent MgMg8Zr4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.18 Å. There are two shorter (3.11 Å) and two longer (3.18 Å) Mg–Zr bond lengths. Zr is bonded to twelve equivalent Mg atoms to form ZrMg12 cuboctahedra that share corners with six equivalent ZrMg12 cuboctahedra, corners with twelve equivalent MgMg8Zr4 cuboctahedra, edges with eighteen equivalent MgMg8Zr4 cuboctahedra, faces with eight equivalent ZrMg12 cuboctahedra, and faces with twelve equivalent MgMg8Zr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZr by Materials Project

ZrMg 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 Zr atoms to form MgMg4Zr8 cuboctahedra that share corners with eight equivalent ZrMg8Zr4 cuboctahedra, corners with ten equivalent MgMg4Zr8 cuboctahedra, edges with six equivalent MgMg4Zr8 cuboctahedra, edges with twelve equivalent ZrMg8Zr4 cuboctahedra, faces with eight equivalent ZrMg8Zr4 cuboctahedra, and faces with twelve equivalent MgMg4Zr8 cuboctahedra. There are two shorter (3.24 Å) and two longer (3.27 Å) Mg–Mg bond lengths. There are six shorter (3.10 Å) and two longer (3.14 Å) Mg–Zr bond lengths. Zr is bonded to eight equivalent Mg and four equivalent Zr atoms to form ZrMg8Zr4 cuboctahedra that share corners with eight equivalent MgMg4Zr8 cuboctahedra, corners with ten equivalent ZrMg8Zr4 cuboctahedra, edges with six equivalent ZrMg8Zr4 cuboctahedra, edges with twelve equivalent MgMg4Zr8 cuboctahedra, faces with eight equivalent MgMg4Zr8 cuboctahedra, and faces with twelve equivalent ZrMg8Zr4 cuboctahedra. There are two shorter (3.27 Å) and two longer (3.28 Å) Zr–Zr bond lengths.

36 MATERIALS SCIENCE↗