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DOE OSTI2020

Materials Data on MgTi3 by Materials Project

MgTi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve Ti atoms to form MgTi12 cuboctahedra that share corners with six equivalent MgTi12 cuboctahedra, corners with twelve equivalent TiMg4Ti8 cuboctahedra, edges with eighteen TiMg4Ti8 cuboctahedra, faces with eight equivalent MgTi12 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. There are six shorter (2.94 Å) and six longer (2.96 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with four equivalent MgTi12 cuboctahedra, corners with fourteen equivalent TiMg4Ti8 cuboctahedra, edges with six equivalent MgTi12 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with four equivalent MgTi12 cuboctahedra, and faces with sixteen TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.92–2.98 Å. In the second Ti site, Ti is bonded to four equivalent Mg and eight equivalent Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with four equivalent MgTi12 cuboctahedra, corners with fourteen TiMg4Ti8 cuboctahedra, edges with six equivalent MgTi12 cuboctahedra, edges with twelve equivalent TiMg4Ti8 cuboctahedra, faces with four equivalent MgTi12 cuboctahedra, and faces with sixteen TiMg4Ti8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi3 by Materials Project

MgTi3 is beta-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ti atoms to form MgMg2Ti10 cuboctahedra that share corners with four equivalent TiMg4Ti8 cuboctahedra, corners with fourteen equivalent MgMg2Ti10 cuboctahedra, edges with two equivalent MgMg2Ti10 cuboctahedra, edges with sixteen TiMg4Ti8 cuboctahedra, faces with two equivalent MgMg2Ti10 cuboctahedra, and faces with eighteen TiMg4Ti8 cuboctahedra. Both Mg–Mg bond lengths are 2.88 Å. There are a spread of Mg–Ti bond distances ranging from 2.92–3.03 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with four equivalent MgMg2Ti10 cuboctahedra, corners with fourteen equivalent TiMg4Ti8 cuboctahedra, edges with four equivalent MgMg2Ti10 cuboctahedra, edges with fourteen TiMg4Ti8 cuboctahedra, faces with six equivalent MgMg2Ti10 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.88–3.01 Å. In the second Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form TiMg3Ti9 cuboctahedra that share corners with eighteen equivalent TiMg3Ti9 cuboctahedra, edges with six equivalent MgMg2Ti10 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with six equivalent MgMg2Ti10 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are two shorter (2.88 Å) and four longer (2.97 Å) Ti–Ti bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi3 by Materials Project

MgTi3 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 Ti atoms. There are eight shorter (2.88 Å) and six longer (3.33 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to six equivalent Mg and eight equivalent Ti atoms. All Ti–Ti bond lengths are 2.88 Å. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi3 by Materials Project

MgTi3 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 Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve equivalent TiTi12 cuboctahedra, edges with six equivalent MgMg6Ti6 cuboctahedra, edges with twelve equivalent TiMg3Ti9 cuboctahedra, faces with six equivalent MgMg6Ti6 cuboctahedra, and faces with fourteen TiTi12 cuboctahedra. All Mg–Mg bond lengths are 2.96 Å. All Mg–Ti bond lengths are 3.11 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Ti atoms to form TiTi12 cuboctahedra that share corners with six equivalent TiTi12 cuboctahedra, corners with twelve equivalent MgMg6Ti6 cuboctahedra, edges with eighteen TiTi12 cuboctahedra, faces with two equivalent MgMg6Ti6 cuboctahedra, and faces with eighteen TiTi12 cuboctahedra. There are six shorter (2.83 Å) and six longer (2.96 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form TiMg3Ti9 cuboctahedra that share corners with eighteen equivalent TiMg3Ti9 cuboctahedra, edges with six equivalent MgMg6Ti6 cuboctahedra, edges with twelve TiTi12 cuboctahedra, faces with six equivalent MgMg6Ti6 cuboctahedra, and faces with fourteen TiTi12 cuboctahedra. All Ti–Ti bond lengths are 2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi3 by Materials Project

MgTi3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg is bonded to twelve Ti atoms to form MgTi12 cuboctahedra that share corners with two equivalent MgTi12 cuboctahedra, corners with sixteen TiMg4Ti8 cuboctahedra, edges with six equivalent MgTi12 cuboctahedra, edges with twelve equivalent TiMg4Ti8 cuboctahedra, faces with six equivalent MgTi12 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are a spread of Mg–Ti bond distances ranging from 2.92–3.00 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with four equivalent MgTi12 cuboctahedra, corners with fourteen TiMg4Ti8 cuboctahedra, edges with six equivalent MgTi12 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with four equivalent MgTi12 cuboctahedra, and faces with sixteen TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.89–3.02 Å. In the second Ti site, Ti is bonded to four equivalent Mg and eight equivalent Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with eight equivalent MgTi12 cuboctahedra, corners with ten TiMg4Ti8 cuboctahedra, edges with eighteen TiMg4Ti8 cuboctahedra, faces with six equivalent MgTi12 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi3 by Materials Project

MgTi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Ti atoms to form MgTi12 cuboctahedra that share corners with twelve equivalent MgTi12 cuboctahedra, edges with twenty-four equivalent TiMg4Ti8 cuboctahedra, faces with six equivalent MgTi12 cuboctahedra, and faces with twelve equivalent TiMg4Ti8 cuboctahedra. All Mg–Ti bond lengths are 2.94 Å. Ti is bonded to four equivalent Mg and eight equivalent Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with twelve equivalent TiMg4Ti8 cuboctahedra, edges with eight equivalent MgTi12 cuboctahedra, edges with sixteen equivalent TiMg4Ti8 cuboctahedra, faces with four equivalent MgTi12 cuboctahedra, and faces with fourteen equivalent TiMg4Ti8 cuboctahedra. All Ti–Ti bond lengths are 2.94 Å.

36 MATERIALS SCIENCE↗