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DOE OSTI2020

Materials Data on Mg3Ti by Materials Project

Mg3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight equivalent Mg and four equivalent Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with four equivalent MgMg8Ti4 cuboctahedra, corners with eight equivalent TiMg12 cuboctahedra, edges with twenty-four MgMg8Ti4 cuboctahedra, faces with six equivalent TiMg12 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. All Mg–Ti bond lengths are 3.11 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with twelve equivalent MgMg8Ti4 cuboctahedra, edges with eight equivalent TiMg12 cuboctahedra, edges with sixteen MgMg8Ti4 cuboctahedra, faces with four equivalent TiMg12 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. All Mg–Ti bond lengths are 3.10 Å. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with eight equivalent MgMg8Ti4 cuboctahedra, edges with eight equivalent TiMg12 cuboctahedra, edges with sixteen equivalent MgMg8Ti4 cuboctahedra, faces with four equivalent TiMg12 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Ti by Materials Project

Mg3Ti 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 8-coordinate geometry to eight equivalent Mg and six equivalent Ti atoms. All Mg–Mg bond lengths are 2.99 Å. All Mg–Ti bond lengths are 3.45 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ti atoms. All Mg–Ti bond lengths are 2.99 Å. Ti is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Ti by Materials Project

Mg3Ti is beta-derived structured and crystallizes in the orthorhombic Imm2 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 Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with four equivalent TiMg10Ti2 cuboctahedra, corners with fourteen equivalent MgMg8Ti4 cuboctahedra, edges with four equivalent TiMg10Ti2 cuboctahedra, edges with fourteen MgMg8Ti4 cuboctahedra, faces with six equivalent TiMg10Ti2 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.12 Å. There are two shorter (3.11 Å) and two longer (3.12 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with eighteen equivalent MgMg9Ti3 cuboctahedra, edges with six equivalent TiMg10Ti2 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with six equivalent TiMg10Ti2 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are two shorter (3.07 Å) and four longer (3.12 Å) Mg–Mg bond lengths. There are two shorter (3.10 Å) and one longer (3.12 Å) Mg–Ti bond lengths. Ti is bonded to ten Mg and two equivalent Ti atoms to form TiMg10Ti2 cuboctahedra that share corners with four equivalent MgMg8Ti4 cuboctahedra, corners with fourteen equivalent TiMg10Ti2 cuboctahedra, edges with two equivalent TiMg10Ti2 cuboctahedra, edges with sixteen MgMg8Ti4 cuboctahedra, faces with two equivalent TiMg10Ti2 cuboctahedra, and faces with eighteen MgMg8Ti4 cuboctahedra. Both Ti–Ti bond lengths are 3.07 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Ti by Materials Project

Mg3Ti is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn 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 Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with fourteen MgMg8Ti4 cuboctahedra, edges with six equivalent TiMg12 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with four equivalent TiMg12 cuboctahedra, and faces with sixteen MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.17 Å. There are a spread of Mg–Ti bond distances ranging from 3.08–3.20 Å. In the second Mg site, Mg is bonded to eight equivalent Mg and four equivalent Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with eight equivalent TiMg12 cuboctahedra, corners with ten MgMg8Ti4 cuboctahedra, edges with eighteen MgMg8Ti4 cuboctahedra, faces with six equivalent TiMg12 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.10 Å) Mg–Ti bond lengths. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with two equivalent TiMg12 cuboctahedra, corners with sixteen MgMg8Ti4 cuboctahedra, edges with six equivalent TiMg12 cuboctahedra, edges with twelve equivalent MgMg8Ti4 cuboctahedra, faces with six equivalent TiMg12 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Ti(BO4)2 by Materials Project

Mg3TiB2O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent TiO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Mg–O bond distances ranging from 2.01–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent MgO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Mg–O bond distances ranging from 2.04–2.18 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Mg–O bond distances ranging from 2.04–2.18 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three MgO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ti–O bond distances ranging from 1.81–2.18 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one Ti4+, and one B3+ atom to form distorted corner-sharing OMg2TiB tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one B3+ atom. In the fifth O2- site, O2- is bonded to two Mg2+ and two equivalent Ti4+ atoms to form distorted OMg2Ti2 tetrahedra that share corners with six OMg2TiB tetrahedra and edges with two equivalent OMg3Ti tetrahedra. In the sixth O2- site, O2- is bonded to three Mg2+ and one Ti4+ atom to form distorted OMg3Ti tetrahedra that share corners with three OMg2TiB tetrahedra and edges with two equivalent OMg2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent Ti4+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom.

36 MATERIALS SCIENCE↗