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DOE OSTI2020

Materials Data on MgTi2 by Materials Project

MgTi2 is beta-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten equivalent Ti atoms to form MgMg2Ti10 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve equivalent TiMg5Ti7 cuboctahedra, edges with eight equivalent TiMg5Ti7 cuboctahedra, edges with ten equivalent MgMg2Ti10 cuboctahedra, faces with four equivalent MgMg2Ti10 cuboctahedra, and faces with sixteen equivalent TiMg5Ti7 cuboctahedra. Both Mg–Mg bond lengths are 2.89 Å. There are a spread of Mg–Ti bond distances ranging from 2.94–3.04 Å. Ti is bonded to five equivalent Mg and seven equivalent Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve equivalent TiMg5Ti7 cuboctahedra, edges with four equivalent MgMg2Ti10 cuboctahedra, edges with fourteen equivalent TiMg5Ti7 cuboctahedra, faces with eight equivalent MgMg2Ti10 cuboctahedra, and faces with twelve equivalent TiMg5Ti7 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.87–3.05 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi2 by Materials Project

MgTi2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ti atoms to form MgMg3Ti9 cuboctahedra that share corners with four equivalent TiMg4Ti8 cuboctahedra, corners with five equivalent MgMg3Ti9 cuboctahedra, edges with two equivalent TiMg4Ti8 cuboctahedra, edges with eight equivalent MgMg3Ti9 cuboctahedra, faces with four equivalent TiMg4Ti8 cuboctahedra, and faces with five equivalent MgMg3Ti9 cuboctahedra. There are one shorter (2.85 Å) and two longer (2.94 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.97–3.14 Å. There are four 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 eight equivalent MgMg3Ti9 cuboctahedra, edges with four equivalent MgMg3Ti9 cuboctahedra, edges with six equivalent TiMg4Ti8 cuboctahedra, faces with two equivalent TiMg4Ti8 cuboctahedra, and faces with eight equivalent MgMg3Ti9 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.84–2.94 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Mg and eight Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.79–3.34 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to six equivalent Mg and six Ti atoms. There are one shorter (2.79 Å) and one longer (3.34 Å) Ti–Ti bond lengths. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Mg and eight Ti atoms. There are a spread of Ti–Mg bond distances ranging from 2.97–3.10 Å. Both Ti–Ti bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi2 by Materials Project

MgTi2 is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent TiMg4Ti8 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with three equivalent MgMg4Ti8 cuboctahedra, edges with fifteen TiMg4Ti8 cuboctahedra, faces with six MgMg4Ti8 cuboctahedra, and faces with fourteen TiMg2Ti10 cuboctahedra. There are two shorter (2.88 Å) and two longer (2.98 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.90–3.03 Å. In the second Mg site, Mg is bonded to four Mg and eight Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent TiMg4Ti8 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with three equivalent MgMg4Ti8 cuboctahedra, edges with fifteen TiMg2Ti10 cuboctahedra, faces with six MgMg4Ti8 cuboctahedra, and faces with fourteen TiMg2Ti10 cuboctahedra. Both Mg–Mg bond lengths are 2.88 Å. There are a spread of Mg–Ti bond distances ranging from 2.99–3.04 Å. There are four 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 eight equivalent MgMg4Ti8 cuboctahedra, edges with ten TiMg4Ti8 cuboctahedra, faces with eight MgMg4Ti8 cuboctahedra, and faces with twelve TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.87–2.98 Å. In the second Ti site, Ti is bonded to four equivalent Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with eighteen TiMg2Ti10 cuboctahedra, edges with six TiMg2Ti10 cuboctahedra, edges with twelve MgMg4Ti8 cuboctahedra, faces with six MgMg4Ti8 cuboctahedra, and faces with fourteen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.88–3.03 Å. In the third Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with eighteen TiMg2Ti10 cuboctahedra, edges with four equivalent MgMg4Ti8 cuboctahedra, edges with fourteen TiMg2Ti10 cuboctahedra, faces with ten MgMg4Ti8 cuboctahedra, and faces with ten TiMg2Ti10 cuboctahedra. Both Ti–Ti bond lengths are 2.88 Å. In the fourth Ti site, Ti is bonded to four Mg and eight Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with six equivalent TiMg4Ti8 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with six MgMg4Ti8 cuboctahedra, edges with twelve TiMg2Ti10 cuboctahedra, faces with four MgMg4Ti8 cuboctahedra, and faces with sixteen TiMg2Ti10 cuboctahedra. Both Ti–Ti bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi2 by Materials Project

MgTi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with four equivalent MgMg6Ti6 cuboctahedra, edges with fourteen TiMg4Ti8 cuboctahedra, faces with eight equivalent MgMg6Ti6 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. There are two shorter (2.95 Å) and four longer (3.00 Å) Mg–Mg bond lengths. There are four shorter (3.05 Å) and two longer (3.26 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 six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with three equivalent MgMg6Ti6 cuboctahedra, edges with fifteen TiMg4Ti8 cuboctahedra, faces with eight equivalent MgMg6Ti6 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.80–2.95 Å. In the second Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with seven equivalent TiMg4Ti8 cuboctahedra, edges with eleven equivalent MgMg6Ti6 cuboctahedra, faces with four equivalent MgMg6Ti6 cuboctahedra, and faces with sixteen TiMg4Ti8 cuboctahedra. There are two shorter (2.88 Å) and two longer (2.95 Å) Ti–Ti bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi2 by Materials Project

MgTi2 is Magnesium-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve TiMg6Ti6 cuboctahedra, edges with eighteen TiMg6Ti6 cuboctahedra, faces with ten equivalent MgMg4Ti8 cuboctahedra, and faces with ten TiMg6Ti6 cuboctahedra. There are two shorter (2.91 Å) and two longer (2.96 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.07–3.21 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six equivalent Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve TiMg6Ti6 cuboctahedra, edges with seven equivalent MgMg4Ti8 cuboctahedra, edges with eleven TiMg6Ti6 cuboctahedra, faces with six equivalent MgMg4Ti8 cuboctahedra, and faces with fourteen TiMg6Ti6 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.77–2.91 Å. In the second Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve TiMg6Ti6 cuboctahedra, edges with seven TiMg6Ti6 cuboctahedra, edges with eleven equivalent MgMg4Ti8 cuboctahedra, faces with four equivalent MgMg4Ti8 cuboctahedra, and faces with sixteen TiMg6Ti6 cuboctahedra. There are two shorter (2.91 Å) and four longer (2.94 Å) Ti–Ti bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi2 by Materials Project

MgTi2 is beta-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ti atoms to form MgMg3Ti9 cuboctahedra that share corners with nine equivalent MgMg3Ti9 cuboctahedra, corners with nine equivalent TiMg6Ti6 cuboctahedra, edges with six equivalent MgMg3Ti9 cuboctahedra, edges with twelve equivalent TiMg4Ti8 cuboctahedra, faces with five equivalent MgMg3Ti9 cuboctahedra, and faces with fifteen TiMg4Ti8 cuboctahedra. All Mg–Mg bond lengths are 2.97 Å. There are three shorter (2.97 Å) and six longer (3.01 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 distorted TiMg4Ti8 cuboctahedra that share corners with eighteen equivalent TiMg4Ti8 cuboctahedra, edges with eight equivalent MgMg3Ti9 cuboctahedra, edges with ten TiMg4Ti8 cuboctahedra, faces with eight equivalent MgMg3Ti9 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.82–3.05 Å. In the second Ti site, Ti is bonded to six equivalent Mg and six equivalent Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with eighteen equivalent MgMg3Ti9 cuboctahedra, edges with eighteen TiMg4Ti8 cuboctahedra, faces with six equivalent MgMg3Ti9 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi2 by Materials Project

MgTi2 is beta-derived structured and crystallizes in the orthorhombic Cmcm 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 TiMg6Ti6 cuboctahedra, edges with eight equivalent MgMg2Ti10 cuboctahedra, edges with ten TiMg6Ti6 cuboctahedra, faces with six equivalent MgMg2Ti10 cuboctahedra, and faces with fourteen TiMg6Ti6 cuboctahedra. Both Mg–Mg bond lengths are 2.95 Å. There are a spread of Mg–Ti bond distances ranging from 2.96–3.02 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six equivalent Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve TiMg6Ti6 cuboctahedra, edges with seven equivalent MgMg2Ti10 cuboctahedra, edges with eleven equivalent TiMg4Ti8 cuboctahedra, faces with six equivalent MgMg2Ti10 cuboctahedra, and faces with fourteen TiMg6Ti6 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.86–3.10 Å. In the second Ti site, Ti is bonded to four equivalent Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve TiMg6Ti6 cuboctahedra, edges with three equivalent MgMg2Ti10 cuboctahedra, edges with fifteen TiMg6Ti6 cuboctahedra, faces with eight equivalent MgMg2Ti10 cuboctahedra, and faces with twelve TiMg6Ti6 cuboctahedra. There are two shorter (2.95 Å) and four longer (3.00 Å) Ti–Ti bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi2 by Materials Project

MgTi2 is beta-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Ti atoms to form distorted MgMg4Ti8 cuboctahedra that share corners with six MgMg4Ti8 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with seven MgMg4Ti8 cuboctahedra, edges with eleven TiMg4Ti8 cuboctahedra, faces with six MgMg4Ti8 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.14 Å. There are a spread of Mg–Ti bond distances ranging from 2.92–3.07 Å. In the second Mg site, Mg is bonded to four Mg and eight Ti atoms to form distorted MgMg4Ti8 cuboctahedra that share corners with four MgMg4Ti8 cuboctahedra, corners with fourteen TiMg4Ti8 cuboctahedra, edges with six MgMg4Ti8 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with six MgMg4Ti8 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are two shorter (2.97 Å) and one longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.93–3.06 Å. In the third Mg site, Mg is bonded to four Mg and eight Ti atoms to form distorted MgMg4Ti8 cuboctahedra that share corners with seven MgMg4Ti8 cuboctahedra, corners with eleven TiMg4Ti8 cuboctahedra, edges with five MgMg4Ti8 cuboctahedra, edges with thirteen TiMg4Ti8 cuboctahedra, faces with six MgMg4Ti8 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. Both Mg–Mg bond lengths are 2.96 Å. There are a spread of Mg–Ti bond distances ranging from 2.90–3.00 Å. In the fourth Mg site, Mg is bonded to six Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with three MgMg4Ti8 cuboctahedra, corners with fifteen TiMg4Ti8 cuboctahedra, edges with two MgMg4Ti8 cuboctahedra, edges with sixteen TiMg4Ti8 cuboctahedra, faces with eight MgMg4Ti8 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. There are a spread of Mg–Ti bond distances ranging from 3.06–3.14 Å. There are eight inequivalent Ti sites. In the first Ti site, Ti is bonded to four Mg and eight Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with eight MgMg4Ti8 cuboctahedra, corners with ten TiMg4Ti8 cuboctahedra, edges with seven MgMg4Ti8 cuboctahedra, edges with eleven TiMg4Ti8 cuboctahedra, faces with six MgMg4Ti8 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.84–3.12 Å. In the second Ti site, Ti is bonded to four Mg and eight Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with six MgMg4Ti8 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with eight TiMg4Ti8 cuboctahedra, edges with ten MgMg4Ti8 cuboctahedra, faces with six MgMg4Ti8 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.81–3.16 Å. In the third Ti site, Ti is bonded to two Mg and ten Ti atoms to form distorted TiMg2Ti10 cuboctahedra that share corners with seven MgMg4Ti8 cuboctahedra, corners with eleven TiMg4Ti8 cuboctahedra, edges with nine MgMg4Ti8 cuboctahedra, edges with nine TiMg4Ti8 cuboctahedra, faces with four MgMg4Ti8 cuboctahedra, and faces with sixteen TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.87–3.08 Å. In the fourth Ti site, Ti is bonded to three Mg and nine Ti atoms to form distorted TiMg3Ti9 cuboctahedra that share corners with seven MgMg4Ti8 cuboctahedra, corners with eleven TiMg4Ti8 cuboctahedra, edges with five MgMg4Ti8 cuboctahedra, edges with thirteen TiMg4Ti8 cuboctahedra, faces with seven MgMg4Ti8 cuboctahedra, and faces with thirteen TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.92–3.04 Å. In the fifth Ti site, Ti is bonded to three Mg and nine Ti atoms to form distorted TiMg3Ti9 cuboctahedra that share corners with three MgMg4Ti8 cuboctahedra, corners with fifteen TiMg4Ti8 cuboctahedra, edges with six MgMg4Ti8 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with seven MgMg4Ti8 cuboctahedra, and faces with thirteen TiMg4Ti8 cuboctahedra. There are one shorter (3.06 Å) and one longer (3.12 Å) Ti–Ti bond lengths. In the sixth Ti site, Ti is bonded to four Mg and eight Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with seven MgMg4Ti8 cuboctahedra, corners with eleven TiMg4Ti8 cuboctahedra, edges with eight MgMg4Ti8 cuboctahedra, edges with ten TiMg4Ti8 cuboctahedra, faces with six MgMg4Ti8 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are two shorter (2.90 Å) and one longer (3.08 Å) Ti–Ti bond lengths. In the seventh Ti site, Ti is bonded to five Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with seven MgMg4Ti8 cuboctahedra, corners with eleven TiMg4Ti8 cuboctahedra, edges with four MgMg4Ti8 cuboctahedra, edges with fourteen TiMg4Ti8 cuboctahedra, faces with nine MgMg4Ti8 cuboctahedra, and faces with eleven TiMg4Ti8 cuboctahedra. Both Ti–Ti bond lengths are 2.95 Å. In the eighth Ti site, Ti is bonded to five Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with seven MgMg4Ti8 cuboctahedra, corners with eleven TiMg4Ti8 cuboctahedra, edges with three equivalent MgMg4Ti8 cuboctahedra, edges with fifteen TiMg4Ti8 cuboctahedra, faces with nine MgMg4Ti8 cuboctahedra, and faces with eleven TiMg4Ti8 cuboctahedra. Both Ti–Ti bond lengths are 2.91 Å.

36 MATERIALS SCIENCE↗