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DOE OSTI2020

Materials Data on Mg3V by Materials Project

Mg3V 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 four equivalent Mg and four equivalent V atoms. All Mg–Mg bond lengths are 2.98 Å. All Mg–V bond lengths are 2.98 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent V atoms. All Mg–V bond lengths are 3.44 Å. V is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7V by Materials Project

Mg7V 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 MgMg10V2 cuboctahedra, faces with six equivalent VMg12 cuboctahedra, and faces with twelve MgMg10V2 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the eighth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the ninth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the tenth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the eleventh Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the twelfth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the thirteenth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the fourteenth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the fifteenth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the sixteenth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the seventeenth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the eighteenth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the nineteenth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the twentieth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the twenty-first Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the twenty-second Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the twenty-third Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the twenty-fourth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. In the twenty-fifth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with twelve MgMg10V2 cuboctahedra, edges with four equivalent VMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent VMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.08 Å. Both Mg–V bond lengths are 3.08 Å. V is bonded to twelve Mg atoms to form VMg12 cuboctahedra that share corners with twelve equivalent VMg12 cuboctahedra, edges with twenty-four MgMg10V2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6V by Materials Project

Mg6V crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to eight equivalent Mg and two equivalent V atoms. All Mg–Mg bond lengths are 3.06 Å. Both Mg–V bond lengths are 3.06 Å. V is bonded to twelve equivalent Mg atoms to form corner-sharing VMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3V by Materials Project

Mg3V is beta Cu3Ti-like 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 V atoms to form distorted MgMg8V4 cuboctahedra that share corners with four equivalent VMg12 cuboctahedra, corners with fourteen equivalent MgMg8V4 cuboctahedra, edges with six equivalent VMg12 cuboctahedra, edges with twelve equivalent MgMg8V4 cuboctahedra, faces with four equivalent VMg12 cuboctahedra, and faces with sixteen equivalent MgMg8V4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.18 Å. There are two shorter (3.03 Å) and two longer (3.09 Å) Mg–V bond lengths. V is bonded to twelve equivalent Mg atoms to form VMg12 cuboctahedra that share corners with six equivalent VMg12 cuboctahedra, corners with twelve equivalent MgMg8V4 cuboctahedra, edges with eighteen equivalent MgMg8V4 cuboctahedra, faces with eight equivalent VMg12 cuboctahedra, and faces with twelve equivalent MgMg8V4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149V by Materials Project

Mg149V is alpha Samarium-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 twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one VMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg11V cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.23 Å. In the second Mg site, Mg is bonded to eleven Mg and one V atom to form distorted MgMg11V cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one VMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.21 Å. The Mg–V bond length is 3.11 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are six shorter (3.18 Å) and four longer (3.19 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 MgMg12 cuboctahedra, an edgeedge with one VMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.17 Å) and four longer (3.18 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 MgMg11V cuboctahedra, an edgeedge with one VMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are four shorter (3.17 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one V atom to form distorted MgMg11V cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one VMg12 cuboctahedra, and faces with nineteen MgMg11V cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.23 Å. The Mg–V bond length is 3.10 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one VMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 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 MgMg11V cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are six shorter (3.18 Å) and one longer (3.19 Å) Mg–Mg bond lengths. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one VMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are four shorter (3.17 Å) and one longer (3.18 Å) Mg–Mg bond lengths. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are six shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one VMg12 cuboctahedra, corners with seventeen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11V cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one VMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are five shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing 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 a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are five shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are four shorter (3.18 Å) and one 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 corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-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 corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.18 Å) and one longer (3.19 Å) Mg–Mg bond lengths. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. V is bonded to twelve Mg atoms to form VMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11V cuboctahedra.

36 MATERIALS SCIENCE↗