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DOE OSTI2020

Materials Data on MgTi5 by Materials Project

MgTi5 is beta-derived structured and crystallizes in the monoclinic Cm 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 six equivalent MgMg2Ti10 cuboctahedra, corners with twelve TiMg2Ti10 cuboctahedra, edges with eighteen TiMg2Ti10 cuboctahedra, faces with two equivalent MgMg2Ti10 cuboctahedra, and faces with eighteen TiMg2Ti10 cuboctahedra. Both Mg–Mg bond lengths are 2.91 Å. There are a spread of Mg–Ti bond distances ranging from 2.91–3.05 Å. There are five inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with eighteen TiMg2Ti10 cuboctahedra, edges with six equivalent MgMg2Ti10 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with three equivalent MgMg2Ti10 cuboctahedra, and faces with seventeen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.85–3.06 Å. In the second Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form distorted TiMg3Ti9 cuboctahedra that share corners with eighteen TiMg2Ti10 cuboctahedra, edges with two equivalent MgMg2Ti10 cuboctahedra, edges with sixteen TiMg2Ti10 cuboctahedra, faces with five equivalent MgMg2Ti10 cuboctahedra, and faces with fifteen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.89–2.99 Å. In the third Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve TiMg2Ti10 cuboctahedra, edges with three equivalent MgMg2Ti10 cuboctahedra, edges with fifteen TiMg2Ti10 cuboctahedra, faces with three equivalent MgMg2Ti10 cuboctahedra, and faces with seventeen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.85–3.04 Å. In the fourth Ti site, Ti is bonded to one Mg and eleven Ti atoms to form distorted TiMgTi11 cuboctahedra that share corners with eighteen TiMg2Ti10 cuboctahedra, edges with four equivalent MgMg2Ti10 cuboctahedra, edges with fourteen TiMg2Ti10 cuboctahedra, faces with four equivalent MgMg2Ti10 cuboctahedra, and faces with sixteen TiMg2Ti10 cuboctahedra. All Ti–Ti bond lengths are 2.91 Å. In the fifth Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve TiMg2Ti10 cuboctahedra, edges with three equivalent MgMg2Ti10 cuboctahedra, edges with fifteen TiMg2Ti10 cuboctahedra, faces with three equivalent MgMg2Ti10 cuboctahedra, and faces with seventeen TiMg2Ti10 cuboctahedra. Both Ti–Ti bond lengths are 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi5 by Materials Project

MgTi5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Ti atoms to form MgTi12 cuboctahedra that share corners with eighteen equivalent TiMg3Ti9 cuboctahedra, edges with six equivalent MgTi12 cuboctahedra, edges with twelve equivalent TiMg2Ti10 cuboctahedra, faces with two equivalent MgTi12 cuboctahedra, and faces with eighteen TiMg2Ti10 cuboctahedra. There are six shorter (2.91 Å) and six longer (2.95 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with eighteen equivalent TiMg2Ti10 cuboctahedra, edges with four equivalent MgTi12 cuboctahedra, edges with fourteen TiMg2Ti10 cuboctahedra, faces with four equivalent MgTi12 cuboctahedra, and faces with sixteen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.92–2.96 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 nine equivalent MgTi12 cuboctahedra, corners with nine equivalent TiMg3Ti9 cuboctahedra, edges with eighteen TiMg2Ti10 cuboctahedra, faces with three equivalent MgTi12 cuboctahedra, and faces with seventeen TiMg2Ti10 cuboctahedra. All Ti–Ti bond lengths are 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi5 by Materials Project

MgTi5 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 TiTi12 cuboctahedra, edges with six equivalent MgMg6Ti6 cuboctahedra, edges with twelve equivalent TiMg3Ti9 cuboctahedra, faces with six equivalent MgMg6Ti6 cuboctahedra, and faces with fourteen TiMg3Ti9 cuboctahedra. All Mg–Mg bond lengths are 2.96 Å. All Mg–Ti bond lengths are 3.09 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form TiMg3Ti9 cuboctahedra that share corners with eighteen TiMg3Ti9 cuboctahedra, edges with six equivalent MgMg6Ti6 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with six equivalent MgMg6Ti6 cuboctahedra, and faces with fourteen TiMg3Ti9 cuboctahedra. There are three shorter (2.82 Å) and six longer (2.96 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to twelve Ti atoms to form TiTi12 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiTi12 cuboctahedra, edges with eighteen TiMg3Ti9 cuboctahedra, a faceface with one MgMg6Ti6 cuboctahedra, and faces with nineteen TiMg3Ti9 cuboctahedra. There are three shorter (2.90 Å) and six longer (2.96 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to twelve Ti atoms to form TiTi12 cuboctahedra that share corners with eighteen TiMg3Ti9 cuboctahedra, edges with eighteen TiTi12 cuboctahedra, and faces with twenty TiMg3Ti9 cuboctahedra. There are three shorter (2.90 Å) and six longer (2.96 Å) Ti–Ti bond lengths. In the fourth Ti site, Ti is bonded to twelve Ti atoms to form TiTi12 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiTi12 cuboctahedra, edges with eighteen TiMg3Ti9 cuboctahedra, a faceface with one MgMg6Ti6 cuboctahedra, and faces with nineteen TiMg3Ti9 cuboctahedra. There are three shorter (2.82 Å) and six longer (2.96 Å) Ti–Ti bond lengths.

36 MATERIALS SCIENCE↗