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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiMg3 by Materials Project

Mg3Li is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Mg atoms to form LiMg12 cuboctahedra that share corners with six equivalent LiMg12 cuboctahedra, corners with twelve equivalent MgLi4Mg8 cuboctahedra, edges with eighteen equivalent MgLi4Mg8 cuboctahedra, faces with eight equivalent LiMg12 cuboctahedra, and faces with twelve equivalent MgLi4Mg8 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.15 Å) Li–Mg bond lengths. Mg is bonded to four equivalent Li and eight equivalent Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with four equivalent LiMg12 cuboctahedra, corners with fourteen equivalent MgLi4Mg8 cuboctahedra, edges with six equivalent LiMg12 cuboctahedra, edges with twelve equivalent MgLi4Mg8 cuboctahedra, faces with four equivalent LiMg12 cuboctahedra, and faces with sixteen equivalent MgLi4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg3 by Materials Project

Mg3Li is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Mg atoms to form LiMg12 cuboctahedra that share corners with four equivalent LiMg12 cuboctahedra, corners with eight equivalent MgLi4Mg8 cuboctahedra, edges with eight equivalent LiMg12 cuboctahedra, edges with sixteen equivalent MgLi4Mg8 cuboctahedra, faces with four equivalent LiMg12 cuboctahedra, and faces with fourteen MgLi4Mg8 cuboctahedra. There are eight shorter (3.11 Å) and four longer (3.21 Å) Li–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Li and eight equivalent Mg atoms to form MgLi4Mg8 cuboctahedra that share corners with four equivalent MgLi4Mg8 cuboctahedra, corners with eight equivalent LiMg12 cuboctahedra, edges with twenty-four MgLi4Mg8 cuboctahedra, faces with six equivalent LiMg12 cuboctahedra, and faces with twelve MgLi4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. In the second Mg site, Mg is bonded to four equivalent Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with twelve equivalent MgLi4Mg8 cuboctahedra, edges with eight equivalent LiMg12 cuboctahedra, edges with sixteen MgLi4Mg8 cuboctahedra, faces with four equivalent LiMg12 cuboctahedra, and faces with fourteen MgLi4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg3 by Materials Project

Mg3Li crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded to six equivalent Mg atoms to form distorted LiMg6 cuboctahedra that share corners with twenty-four MgMg12 cuboctahedra, edges with six equivalent LiMg6 cuboctahedra, edges with twelve equivalent MgLi3Mg9 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. All Li–Mg bond lengths are 3.07 Å. There are two 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 equivalent LiMg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent LiMg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.15 Å) and six longer (3.17 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Li and nine Mg atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with six equivalent LiMg6 cuboctahedra, corners with eighteen equivalent MgLi3Mg9 cuboctahedra, edges with six equivalent LiMg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg3 by Materials Project

Mg3Li crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li is bonded to two equivalent Li and ten Mg atoms to form distorted LiLi2Mg10 cuboctahedra that share corners with four equivalent MgLi4Mg8 cuboctahedra, corners with fourteen equivalent LiLi2Mg10 cuboctahedra, edges with two equivalent LiLi2Mg10 cuboctahedra, edges with sixteen MgLi4Mg8 cuboctahedra, faces with two equivalent LiLi2Mg10 cuboctahedra, and faces with eighteen MgLi4Mg8 cuboctahedra. Both Li–Li bond lengths are 3.15 Å. There are a spread of Li–Mg bond distances ranging from 3.13–3.16 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Li and eight Mg atoms to form MgLi4Mg8 cuboctahedra that share corners with four equivalent LiLi2Mg10 cuboctahedra, corners with fourteen equivalent MgLi4Mg8 cuboctahedra, edges with four equivalent LiLi2Mg10 cuboctahedra, edges with fourteen MgLi4Mg8 cuboctahedra, faces with six equivalent LiLi2Mg10 cuboctahedra, and faces with fourteen MgLi4Mg8 cuboctahedra. There are six shorter (3.14 Å) and two longer (3.15 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Li and nine Mg atoms to form MgLi3Mg9 cuboctahedra that share corners with eighteen equivalent MgLi3Mg9 cuboctahedra, edges with six equivalent LiLi2Mg10 cuboctahedra, edges with twelve MgLi4Mg8 cuboctahedra, faces with six equivalent LiLi2Mg10 cuboctahedra, and faces with fourteen MgLi4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg3 by Materials Project

Mg3Li is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Mg atoms to form LiMg12 cuboctahedra that share corners with twelve equivalent LiMg12 cuboctahedra, edges with twenty-four equivalent MgLi4Mg8 cuboctahedra, faces with six equivalent LiMg12 cuboctahedra, and faces with twelve equivalent MgLi4Mg8 cuboctahedra. All Li–Mg bond lengths are 3.13 Å. Mg is bonded to four equivalent Li and eight equivalent Mg atoms to form MgLi4Mg8 cuboctahedra that share corners with twelve equivalent MgLi4Mg8 cuboctahedra, edges with eight equivalent LiMg12 cuboctahedra, edges with sixteen equivalent MgLi4Mg8 cuboctahedra, faces with four equivalent LiMg12 cuboctahedra, and faces with fourteen equivalent MgLi4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg3 by Materials Project

Mg3Li is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Li–Mg bond lengths are 3.05 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.05 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg3P3O11 by Materials Project

LiMg3(PO4)P2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.40 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four PO4 tetrahedra, edges with three MgO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.24 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.20 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MgO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 17–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+, two equivalent Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mg2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom.

36 MATERIALS SCIENCE↗