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DOE OSTI2020

Materials Data on MgNb2 by Materials Project

MgNb2 is beta-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 Nb atoms to form MgMg6Nb6 cuboctahedra that share corners with six equivalent MgMg6Nb6 cuboctahedra, corners with twelve equivalent NbMg3Nb9 cuboctahedra, edges with six equivalent MgMg6Nb6 cuboctahedra, edges with twelve equivalent NbMg3Nb9 cuboctahedra, faces with six equivalent MgMg6Nb6 cuboctahedra, and faces with fourteen equivalent NbMg3Nb9 cuboctahedra. All Mg–Mg bond lengths are 2.92 Å. All Mg–Nb bond lengths are 3.10 Å. Nb is bonded to three equivalent Mg and nine equivalent Nb atoms to form NbMg3Nb9 cuboctahedra that share corners with six equivalent MgMg6Nb6 cuboctahedra, corners with nine equivalent NbMg3Nb9 cuboctahedra, edges with six equivalent MgMg6Nb6 cuboctahedra, edges with fifteen equivalent NbMg3Nb9 cuboctahedra, faces with seven equivalent MgMg6Nb6 cuboctahedra, and faces with twelve equivalent NbMg3Nb9 cuboctahedra. There are six shorter (2.92 Å) and three longer (3.09 Å) Nb–Nb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7Nb by Materials Project

Mg7Nb crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are twenty-five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve equivalent MgMg12 cuboctahedra, edges with twenty-four MgMg10Nb2 cuboctahedra, faces with six equivalent NbMg12 cuboctahedra, and faces with twelve MgMg10Nb2 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the eighth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the ninth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the tenth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the eleventh Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the twelfth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the thirteenth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the fourteenth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the fifteenth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the sixteenth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the seventeenth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the eighteenth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the nineteenth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the twentieth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the twenty-first Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the twenty-second Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the twenty-third Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the twenty-fourth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. In the twenty-fifth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with twelve MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with twelve equivalent NbMg12 cuboctahedra, edges with twenty-four MgMg10Nb2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgNb3 by Materials Project

MgNb3 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 Nb atoms. There are eight shorter (2.90 Å) and six longer (3.34 Å) Mg–Nb bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Nb atoms. All Nb–Nb bond lengths are 2.90 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to six equivalent Mg and eight equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgNb3 by Materials Project

MgNb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Nb atoms to form MgNb12 cuboctahedra that share corners with twelve equivalent MgNb12 cuboctahedra, edges with twenty-four equivalent NbMg4Nb8 cuboctahedra, faces with six equivalent MgNb12 cuboctahedra, and faces with twelve equivalent NbMg4Nb8 cuboctahedra. All Mg–Nb bond lengths are 2.97 Å. Nb is bonded to four equivalent Mg and eight equivalent Nb atoms to form NbMg4Nb8 cuboctahedra that share corners with twelve equivalent NbMg4Nb8 cuboctahedra, edges with eight equivalent MgNb12 cuboctahedra, edges with sixteen equivalent NbMg4Nb8 cuboctahedra, faces with four equivalent MgNb12 cuboctahedra, and faces with fourteen equivalent NbMg4Nb8 cuboctahedra. All Nb–Nb bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgNb3 by Materials Project

MgNb3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Nb atoms to form distorted MgNb12 cuboctahedra that share corners with four equivalent MgNb12 cuboctahedra, corners with eight equivalent NbMg4Nb8 cuboctahedra, edges with eight equivalent MgNb12 cuboctahedra, faces with four equivalent MgNb12 cuboctahedra, and faces with six equivalent NbMg4Nb8 cuboctahedra. There are eight shorter (2.90 Å) and four longer (3.16 Å) Mg–Nb bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to four equivalent Mg and eight equivalent Nb atoms to form NbMg4Nb8 cuboctahedra that share corners with four equivalent NbMg4Nb8 cuboctahedra, corners with eight equivalent MgNb12 cuboctahedra, edges with eight equivalent NbMg4Nb8 cuboctahedra, faces with four equivalent NbMg4Nb8 cuboctahedra, and faces with six equivalent MgNb12 cuboctahedra. All Nb–Nb bond lengths are 2.90 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four equivalent Mg and four equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgNb2 by Materials Project

MgNb2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Nb atoms to form distorted MgMg6Nb6 cuboctahedra that share corners with six equivalent MgMg6Nb6 cuboctahedra, corners with twelve equivalent NbMg3Nb9 cuboctahedra, edges with six equivalent MgMg6Nb6 cuboctahedra, edges with twelve equivalent NbMg3Nb9 cuboctahedra, faces with six equivalent MgMg6Nb6 cuboctahedra, and faces with fourteen equivalent NbMg3Nb9 cuboctahedra. There are two shorter (2.77 Å) and four longer (3.05 Å) Mg–Mg bond lengths. There are two shorter (3.05 Å) and four longer (3.12 Å) Mg–Nb bond lengths. Nb is bonded to three equivalent Mg and nine equivalent Nb atoms to form distorted NbMg3Nb9 cuboctahedra that share corners with six equivalent MgMg6Nb6 cuboctahedra, corners with nine equivalent NbMg3Nb9 cuboctahedra, edges with six equivalent MgMg6Nb6 cuboctahedra, edges with fifteen equivalent NbMg3Nb9 cuboctahedra, faces with seven equivalent MgMg6Nb6 cuboctahedra, and faces with twelve equivalent NbMg3Nb9 cuboctahedra. There are a spread of Nb–Nb bond distances ranging from 2.77–3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgNb2 by Materials Project

MgNb2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Mg and eight equivalent Nb atoms. All Mg–Mg bond lengths are 2.86 Å. There are a spread of Mg–Nb bond distances ranging from 3.06–3.41 Å. Nb is bonded in a 8-coordinate geometry to four equivalent Mg and six equivalent Nb atoms. There are two shorter (2.85 Å) and four longer (2.86 Å) Nb–Nb bond lengths.

36 MATERIALS SCIENCE↗