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DOE OSTI2020

Materials Data on Mg2Ti by Materials Project

Mg2Ti is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with nine equivalent MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg10Ti2 cuboctahedra, edges with four equivalent TiMg10Ti2 cuboctahedra, edges with fourteen equivalent MgMg7Ti5 cuboctahedra, faces with seven equivalent TiMg10Ti2 cuboctahedra, and faces with thirteen equivalent MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.18 Å. There are a spread of Mg–Ti bond distances ranging from 3.02–3.21 Å. Ti is bonded to ten equivalent Mg and two equivalent Ti atoms to form TiMg10Ti2 cuboctahedra that share corners with eighteen equivalent MgMg7Ti5 cuboctahedra, edges with eight equivalent MgMg7Ti5 cuboctahedra, edges with ten equivalent TiMg10Ti2 cuboctahedra, faces with six equivalent TiMg10Ti2 cuboctahedra, and faces with fourteen equivalent MgMg7Ti5 cuboctahedra. Both Ti–Ti bond lengths are 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ti by Materials Project

Mg2Ti is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with seven MgMg10Ti2 cuboctahedra, edges with eleven equivalent TiMg8Ti4 cuboctahedra, faces with four equivalent TiMg8Ti4 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.30 Å. Both Mg–Ti bond lengths are 3.17 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with seven equivalent TiMg8Ti4 cuboctahedra, edges with eleven MgMg6Ti6 cuboctahedra, faces with six equivalent TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg6Ti6 cuboctahedra. Both Mg–Mg bond lengths are 3.02 Å. There are two shorter (2.97 Å) and four longer (3.07 Å) Mg–Ti bond lengths. Ti is bonded to eight Mg and four equivalent Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten equivalent TiMg8Ti4 cuboctahedra. There are two shorter (2.88 Å) and two longer (3.02 Å) Ti–Ti bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ti by Materials Project

Mg2Ti is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg6Ti6 cuboctahedra, edges with seven equivalent TiMg10Ti2 cuboctahedra, edges with eleven equivalent 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 3.00–3.11 Å. There are two shorter (3.03 Å) and four longer (3.07 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg8Ti4 cuboctahedra, edges with three equivalent TiMg10Ti2 cuboctahedra, edges with fifteen MgMg6Ti6 cuboctahedra, faces with eight equivalent TiMg10Ti2 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra. There are two shorter (3.00 Å) and four longer (3.08 Å) Mg–Mg bond lengths. There are two shorter (3.12 Å) and two longer (3.14 Å) Mg–Ti bond lengths. Ti is bonded to ten Mg and two equivalent Ti atoms to form TiMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg8Ti4 cuboctahedra, edges with eight equivalent TiMg10Ti2 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with six equivalent TiMg10Ti2 cuboctahedra, and faces with fourteen MgMg6Ti6 cuboctahedra. Both Ti–Ti bond lengths are 3.00 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ti by Materials Project

Mg2Ti is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to nine equivalent Mg and three equivalent Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve equivalent MgMg9Ti3 cuboctahedra, edges with six equivalent TiMg6Ti6 cuboctahedra, edges with twelve equivalent MgMg9Ti3 cuboctahedra, faces with seven equivalent TiMg6Ti6 cuboctahedra, and faces with thirteen equivalent MgMg9Ti3 cuboctahedra. There are six shorter (3.02 Å) and three longer (3.18 Å) Mg–Mg bond lengths. All Mg–Ti bond lengths are 3.06 Å. Ti is bonded to six equivalent Mg and six equivalent Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve equivalent MgMg9Ti3 cuboctahedra, edges with six equivalent TiMg6Ti6 cuboctahedra, edges with twelve equivalent MgMg9Ti3 cuboctahedra, faces with six equivalent TiMg6Ti6 cuboctahedra, and faces with fourteen equivalent MgMg9Ti3 cuboctahedra. All Ti–Ti bond lengths are 3.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ti by Materials Project

Mg2Ti crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three 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 eighteen MgMg8Ti4 cuboctahedra, edges with eight equivalent TiMg9Ti3 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with eight equivalent TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.16 Å. All Mg–Ti bond lengths are 3.09 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 eighteen equivalent MgMg8Ti4 cuboctahedra, edges with eight equivalent TiMg9Ti3 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with eight equivalent TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.13 Å. All Mg–Ti bond lengths are 3.09 Å. In the third Mg site, Mg is bonded to six Mg and six equivalent Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with eighteen equivalent TiMg9Ti3 cuboctahedra, edges with eighteen MgMg8Ti4 cuboctahedra, faces with six equivalent TiMg9Ti3 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. All Mg–Ti bond lengths are 3.07 Å. Ti is bonded to nine Mg and three equivalent Ti atoms to form TiMg9Ti3 cuboctahedra that share corners with nine equivalent MgMg6Ti6 cuboctahedra, corners with nine equivalent TiMg9Ti3 cuboctahedra, edges with six equivalent TiMg9Ti3 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with five equivalent TiMg9Ti3 cuboctahedra, and faces with fifteen MgMg8Ti4 cuboctahedra. All Ti–Ti bond lengths are 3.07 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ti by Materials Project

Mg2Ti is beta-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve equivalent MgMg7Ti5 cuboctahedra, edges with four equivalent TiMg10Ti2 cuboctahedra, edges with fourteen equivalent MgMg7Ti5 cuboctahedra, faces with eight equivalent TiMg10Ti2 cuboctahedra, and faces with twelve equivalent MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.15 Å. There are a spread of Mg–Ti bond distances ranging from 3.06–3.18 Å. Ti is bonded to ten equivalent Mg and two equivalent Ti atoms to form TiMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve equivalent MgMg7Ti5 cuboctahedra, edges with eight equivalent MgMg7Ti5 cuboctahedra, edges with ten equivalent TiMg10Ti2 cuboctahedra, faces with four equivalent TiMg10Ti2 cuboctahedra, and faces with sixteen equivalent MgMg7Ti5 cuboctahedra. Both Ti–Ti bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ti by Materials Project

Mg2Ti is beta-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with eighteen MgMg9Ti3 cuboctahedra, edges with eight MgMg7Ti5 cuboctahedra, edges with ten TiMg8Ti4 cuboctahedra, faces with seven TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg9Ti3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.15 Å. There are two shorter (3.15 Å) and one longer (3.24 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with eighteen MgMg9Ti3 cuboctahedra, edges with eight TiMg8Ti4 cuboctahedra, edges with ten MgMg9Ti3 cuboctahedra, faces with eight TiMg8Ti4 cuboctahedra, and faces with twelve MgMg9Ti3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.10 Å. There are a spread of Mg–Ti bond distances ranging from 3.03–3.19 Å. In the third Mg site, Mg is bonded to eight Mg and four Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg9Ti3 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with nine TiMg8Ti4 cuboctahedra, and faces with eleven MgMg9Ti3 cuboctahedra. There are two shorter (2.96 Å) and two longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.96–3.24 Å. In the fourth Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg9Ti3 cuboctahedra. Both Mg–Mg bond lengths are 2.96 Å. All Mg–Ti bond lengths are 3.28 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with three equivalent TiMg8Ti4 cuboctahedra, edges with fifteen MgMg9Ti3 cuboctahedra, faces with five TiMg8Ti4 cuboctahedra, and faces with fifteen MgMg9Ti3 cuboctahedra. There are two shorter (2.74 Å) and two longer (2.96 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with three equivalent TiMg8Ti4 cuboctahedra, edges with fifteen MgMg9Ti3 cuboctahedra, faces with five TiMg8Ti4 cuboctahedra, and faces with fifteen MgMg9Ti3 cuboctahedra. Both Ti–Ti bond lengths are 2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ti by Materials Project

Mg2Ti is beta-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with eight TiMg8Ti4 cuboctahedra, corners with ten MgMg8Ti4 cuboctahedra, edges with seven TiMg8Ti4 cuboctahedra, edges with eleven MgMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.24 Å. There are a spread of Mg–Ti bond distances ranging from 3.08–3.39 Å. In the second Mg site, Mg is bonded to eight Mg and four Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with six TiMg8Ti4 cuboctahedra, corners with twelve MgMg8Ti4 cuboctahedra, edges with eight MgMg8Ti4 cuboctahedra, edges with ten TiMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.25 Å. There are a spread of Mg–Ti bond distances ranging from 3.08–3.37 Å. In the third Mg site, Mg is bonded to ten Mg and two Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with seven TiMg8Ti4 cuboctahedra, corners with eleven MgMg8Ti4 cuboctahedra, edges with nine MgMg8Ti4 cuboctahedra, edges with nine TiMg8Ti4 cuboctahedra, faces with four TiMg8Ti4 cuboctahedra, and faces with sixteen MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.16 Å. There are one shorter (3.34 Å) and one longer (3.37 Å) Mg–Ti bond lengths. In the fourth Mg site, Mg is bonded to nine Mg and three Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with seven TiMg8Ti4 cuboctahedra, corners with eleven MgMg8Ti4 cuboctahedra, edges with five TiMg8Ti4 cuboctahedra, edges with thirteen MgMg8Ti4 cuboctahedra, faces with seven TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.14 Å. There are two shorter (3.12 Å) and one longer (3.38 Å) Mg–Ti bond lengths. In the fifth Mg site, Mg is bonded to nine Mg and three Ti atoms to form distorted MgMg9Ti3 cuboctahedra that share corners with three TiMg8Ti4 cuboctahedra, corners with fifteen MgMg8Ti4 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with seven TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.09 Å. All Mg–Ti bond lengths are 3.06 Å. In the sixth Mg site, Mg is bonded to eight Mg and four Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with seven TiMg8Ti4 cuboctahedra, corners with eleven MgMg8Ti4 cuboctahedra, edges with eight TiMg8Ti4 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are two shorter (3.04 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.08–3.37 Å. In the seventh Mg site, Mg is bonded to seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with seven TiMg8Ti4 cuboctahedra, corners with eleven MgMg8Ti4 cuboctahedra, edges with four TiMg8Ti4 cuboctahedra, edges with fourteen MgMg8Ti4 cuboctahedra, faces with nine TiMg8Ti4 cuboctahedra, and faces with eleven MgMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Ti bond distances ranging from 3.10–3.21 Å. In the eighth Mg site, Mg is bonded to seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with seven TiMg8Ti4 cuboctahedra, corners with eleven MgMg8Ti4 cuboctahedra, edges with three equivalent TiMg8Ti4 cuboctahedra, edges with fifteen MgMg8Ti4 cuboctahedra, faces with nine TiMg8Ti4 cuboctahedra, and faces with eleven MgMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.03 Å. There are a spread of Mg–Ti bond distances ranging from 3.09–3.19 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six TiMg8Ti4 cuboctahedra, corners with twelve MgMg8Ti4 cuboctahedra, edges with seven TiMg8Ti4 cuboctahedra, edges with eleven MgMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.61–2.88 Å. In the second Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with four TiMg8Ti4 cuboctahedra, corners with fourteen MgMg8Ti4 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are one shorter (2.70 Å) and two longer (2.86 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with seven TiMg8Ti4 cuboctahedra, corners with eleven MgMg8Ti4 cuboctahedra, edges with five TiMg8Ti4 cuboctahedra, edges with thirteen MgMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. Both Ti–Ti bond lengths are 2.89 Å. In the fourth Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with three TiMg8Ti4 cuboctahedra, corners with fifteen MgMg8Ti4 cuboctahedra, edges with two TiMg8Ti4 cuboctahedra, edges with sixteen MgMg8Ti4 cuboctahedra, faces with eight TiMg8Ti4 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ti by Materials Project

Mg2Ti is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with eight equivalent TiMg8Ti4 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with eight TiMg8Ti4 cuboctahedra, and faces with twelve MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.23 Å. Both Mg–Ti bond lengths are 3.18 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 eighteen MgMg10Ti2 cuboctahedra, edges with six MgMg10Ti2 cuboctahedra, edges with twelve TiMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg10Ti2 cuboctahedra. There are four shorter (3.01 Å) and two longer (3.13 Å) Mg–Mg bond lengths. All Mg–Ti bond lengths are 3.12 Å. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with four equivalent TiMg8Ti4 cuboctahedra, edges with fourteen MgMg10Ti2 cuboctahedra, faces with ten MgMg10Ti2 cuboctahedra, and faces with ten TiMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. There are two shorter (2.98 Å) and four longer (3.03 Å) Mg–Ti bond lengths. In the fourth Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg10Ti2 cuboctahedra, faces with four TiMg8Ti4 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. There are two shorter (3.25 Å) and two longer (3.30 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with three equivalent TiMg8Ti4 cuboctahedra, edges with fifteen MgMg10Ti2 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg10Ti2 cuboctahedra. There are two shorter (2.74 Å) and two longer (3.01 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with three equivalent TiMg8Ti4 cuboctahedra, edges with fifteen MgMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg10Ti2 cuboctahedra. Both Ti–Ti bond lengths are 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ti by Materials Project

Mg2Ti crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg8Ti4 cuboctahedra, edges with eight TiMg9Ti3 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with eight TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.12 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 eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg8Ti4 cuboctahedra, edges with eight TiMg9Ti3 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with eight TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å. There are two shorter (3.11 Å) and two longer (3.12 Å) Mg–Ti bond lengths. In the third Mg site, Mg is bonded to six Mg and six equivalent Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg9Ti3 cuboctahedra, edges with eighteen MgMg8Ti4 cuboctahedra, faces with eight TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å. All Mg–Ti bond lengths are 3.06 Å. In the fourth Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg8Ti4 cuboctahedra, edges with eight TiMg9Ti3 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with eight TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. There are two shorter (3.04 Å) and four longer (3.07 Å) Mg–Mg bond lengths. There are two shorter (3.11 Å) and two longer (3.12 Å) Mg–Ti bond lengths. In the fifth Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg8Ti4 cuboctahedra, edges with eight TiMg9Ti3 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with eight TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. There are one shorter (3.04 Å) and two longer (3.07 Å) Mg–Mg bond lengths. There are two shorter (3.11 Å) and two longer (3.12 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to nine Mg and three equivalent Ti atoms to form TiMg9Ti3 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg9Ti3 cuboctahedra, edges with six equivalent TiMg9Ti3 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with four TiMg9Ti3 cuboctahedra, and faces with sixteen MgMg8Ti4 cuboctahedra. All Ti–Ti bond lengths are 3.06 Å. In the second Ti site, Ti is bonded to nine Mg and three equivalent Ti atoms to form TiMg9Ti3 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg9Ti3 cuboctahedra, edges with six equivalent TiMg9Ti3 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with four equivalent TiMg9Ti3 cuboctahedra, and faces with sixteen MgMg8Ti4 cuboctahedra. All Ti–Mg bond lengths are 3.06 Å. All Ti–Ti bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ti by Materials Project

Mg2Ti is beta-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eight TiMg9Ti3 cuboctahedra, corners with ten MgMg8Ti4 cuboctahedra, edges with four equivalent TiMg9Ti3 cuboctahedra, edges with fourteen MgMg8Ti4 cuboctahedra, faces with eight TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. There are two shorter (3.01 Å) and six longer (3.10 Å) Mg–Mg bond lengths. There are two shorter (3.08 Å) and two longer (3.20 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with four equivalent TiMg9Ti3 cuboctahedra, corners with fourteen MgMg8Ti4 cuboctahedra, edges with six TiMg9Ti3 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with eight equivalent TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.23 Å. There are a spread of Mg–Ti bond distances ranging from 3.03–3.17 Å. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with eight MgMg8Ti4 cuboctahedra, corners with ten TiMg9Ti3 cuboctahedra, edges with four equivalent TiMg9Ti3 cuboctahedra, edges with fourteen MgMg8Ti4 cuboctahedra, faces with six TiMg9Ti3 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are one shorter (3.08 Å) and one longer (3.23 Å) Mg–Mg bond lengths. There are four shorter (3.04 Å) and two longer (3.05 Å) Mg–Ti bond lengths. In the fourth Mg site, Mg is bonded to eight Mg and four Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with four equivalent TiMg9Ti3 cuboctahedra, corners with fourteen MgMg8Ti4 cuboctahedra, edges with six equivalent TiMg9Ti3 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with eight TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.03 Å. There are a spread of Mg–Ti bond distances ranging from 3.03–3.17 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to nine Mg and three Ti atoms to form TiMg9Ti3 cuboctahedra that share corners with five equivalent TiMg9Ti3 cuboctahedra, corners with thirteen MgMg8Ti4 cuboctahedra, edges with eight equivalent TiMg9Ti3 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with five TiMg9Ti3 cuboctahedra, and faces with fifteen MgMg8Ti4 cuboctahedra. There are two shorter (3.02 Å) and one longer (3.09 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to nine Mg and three equivalent Ti atoms to form TiMg9Ti3 cuboctahedra that share corners with five equivalent TiMg9Ti3 cuboctahedra, corners with thirteen MgMg8Ti4 cuboctahedra, edges with eight TiMg9Ti3 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with five TiMg9Ti3 cuboctahedra, and faces with fifteen MgMg8Ti4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ti by Materials Project

Mg2Ti is beta-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg9Ti3 cuboctahedra, edges with seven equivalent TiMg8Ti4 cuboctahedra, edges with eleven MgMg9Ti3 cuboctahedra, faces with seven equivalent TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg9Ti3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.21 Å. There are one shorter (3.19 Å) and two longer (3.20 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to seven Mg and five equivalent Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg9Ti3 cuboctahedra, edges with five equivalent TiMg8Ti4 cuboctahedra, edges with thirteen MgMg9Ti3 cuboctahedra, faces with eight equivalent TiMg8Ti4 cuboctahedra, and faces with twelve MgMg7Ti5 cuboctahedra. There are two shorter (2.96 Å) and one longer (2.98 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.03–3.19 Å. Ti is bonded to eight Mg and four equivalent Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg9Ti3 cuboctahedra, edges with six equivalent TiMg8Ti4 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with five equivalent TiMg8Ti4 cuboctahedra, and faces with fifteen MgMg7Ti5 cuboctahedra. There are two shorter (2.72 Å) and two longer (2.96 Å) Ti–Ti bond lengths.

36 MATERIALS SCIENCE↗