Two-orbital degeneracy lifted local precursor to a metal-insulator transition in MgTi2O4
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Materials Data on MgTi by Materials Project
MgTi is beta-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with six equivalent TiMg5Ti7 cuboctahedra, corners with twelve MgMg7Ti5 cuboctahedra, edges with five MgMg7Ti5 cuboctahedra, edges with thirteen TiMg5Ti7 cuboctahedra, faces with ten MgMg7Ti5 cuboctahedra, and faces with ten TiMg5Ti7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.95–3.14 Å. There are a spread of Mg–Ti bond distances ranging from 3.10–3.32 Å. In the second Mg site, Mg is bonded to seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with six equivalent MgMg7Ti5 cuboctahedra, corners with twelve TiMg5Ti7 cuboctahedra, edges with eight MgMg7Ti5 cuboctahedra, edges with ten TiMg5Ti7 cuboctahedra, faces with ten MgMg7Ti5 cuboctahedra, and faces with ten TiMg5Ti7 cuboctahedra. There are two shorter (2.97 Å) and two longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.14–3.26 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 six equivalent TiMg5Ti7 cuboctahedra, corners with twelve MgMg7Ti5 cuboctahedra, edges with nine MgMg7Ti5 cuboctahedra, edges with nine TiMg5Ti7 cuboctahedra, faces with eight MgMg7Ti5 cuboctahedra, and faces with twelve TiMg5Ti7 cuboctahedra. Both Mg–Mg bond lengths are 2.97 Å. There are a spread of Mg–Ti bond distances ranging from 2.95–3.01 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to five Mg and seven Ti atoms to form TiMg5Ti7 cuboctahedra that share corners with six equivalent MgMg7Ti5 cuboctahedra, corners with twelve TiMg5Ti7 cuboctahedra, edges with five TiMg6Ti6 cuboctahedra, edges with thirteen MgMg7Ti5 cuboctahedra, faces with ten MgMg7Ti5 cuboctahedra, and faces with ten TiMg5Ti7 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.81–2.98 Å. In the second Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent MgMg7Ti5 cuboctahedra, corners with twelve TiMg5Ti7 cuboctahedra, edges with nine MgMg7Ti5 cuboctahedra, edges with nine TiMg5Ti7 cuboctahedra, faces with eight TiMg5Ti7 cuboctahedra, and faces with twelve MgMg7Ti5 cuboctahedra. There are two shorter (2.83 Å) and two longer (2.97 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to five Mg and seven Ti atoms to form TiMg5Ti7 cuboctahedra that share corners with six equivalent TiMg5Ti7 cuboctahedra, corners with twelve MgMg7Ti5 cuboctahedra, edges with eight TiMg5Ti7 cuboctahedra, edges with ten MgMg7Ti5 cuboctahedra, faces with ten MgMg7Ti5 cuboctahedra, and faces with ten TiMg5Ti7 cuboctahedra. Both Ti–Ti bond lengths are 2.97 Å.
36 MATERIALS SCIENCE↗
Materials Data on MgTi by Materials Project
MgTi is beta-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to five equivalent Mg and seven equivalent Ti atoms to form MgMg5Ti7 cuboctahedra that share corners with four equivalent TiMg7Ti5 cuboctahedra, corners with fourteen equivalent MgMg5Ti7 cuboctahedra, edges with eight equivalent MgMg5Ti7 cuboctahedra, edges with ten equivalent TiMg7Ti5 cuboctahedra, faces with eight equivalent MgMg5Ti7 cuboctahedra, and faces with twelve equivalent TiMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.83–2.99 Å. There are a spread of Mg–Ti bond distances ranging from 3.04–3.15 Å. Ti is bonded to seven equivalent Mg and five equivalent Ti atoms to form TiMg7Ti5 cuboctahedra that share corners with four equivalent MgMg5Ti7 cuboctahedra, corners with fourteen equivalent TiMg7Ti5 cuboctahedra, edges with eight equivalent TiMg7Ti5 cuboctahedra, edges with ten equivalent MgMg5Ti7 cuboctahedra, faces with eight equivalent TiMg7Ti5 cuboctahedra, and faces with twelve equivalent MgMg5Ti7 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.76–3.00 Å.
36 MATERIALS SCIENCE↗
Materials Data on MgTi by Materials Project
MgTi is beta-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Ti atoms to form MgMg5Ti7 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg5Ti7 cuboctahedra, edges with seven MgMg6Ti6 cuboctahedra, edges with eleven TiMg5Ti7 cuboctahedra, faces with nine MgMg5Ti7 cuboctahedra, and faces with eleven TiMg5Ti7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.12 Å. There are a spread of Mg–Ti bond distances ranging from 3.01–3.05 Å. In the second Mg site, Mg is bonded to six Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg7Ti5 cuboctahedra, edges with six MgMg5Ti7 cuboctahedra, edges with twelve TiMg5Ti7 cuboctahedra, faces with nine TiMg5Ti7 cuboctahedra, and faces with eleven MgMg5Ti7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.12 Å. There are a spread of Mg–Ti bond distances ranging from 3.10–3.18 Å. In the third Mg site, Mg is bonded to seven Mg and five Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg5Ti7 cuboctahedra, edges with five MgMg5Ti7 cuboctahedra, edges with thirteen TiMg5Ti7 cuboctahedra, faces with ten MgMg5Ti7 cuboctahedra, and faces with ten TiMg5Ti7 cuboctahedra. Both Mg–Mg bond lengths are 2.97 Å. There are a spread of Mg–Ti bond distances ranging from 2.97–3.13 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to five Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg7Ti5 cuboctahedra, edges with five TiMg6Ti6 cuboctahedra, edges with thirteen MgMg5Ti7 cuboctahedra, faces with ten MgMg5Ti7 cuboctahedra, and faces with ten TiMg5Ti7 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.78–3.34 Å. In the second Ti site, Ti is bonded to six Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg5Ti7 cuboctahedra, edges with six TiMg5Ti7 cuboctahedra, edges with twelve MgMg5Ti7 cuboctahedra, faces with nine MgMg5Ti7 cuboctahedra, and faces with eleven TiMg5Ti7 cuboctahedra. There are one shorter (2.75 Å) and two longer (2.97 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to seven Mg and five Ti atoms to form TiMg7Ti5 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg7Ti5 cuboctahedra, edges with seven TiMg5Ti7 cuboctahedra, edges with eleven MgMg5Ti7 cuboctahedra, faces with nine TiMg5Ti7 cuboctahedra, and faces with eleven MgMg5Ti7 cuboctahedra. Both Ti–Ti bond lengths are 2.97 Å.
36 MATERIALS SCIENCE↗
Materials Data on MgTi by Materials Project
MgTi is beta-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, 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 TiMg7Ti5 cuboctahedra, edges with four equivalent TiMg8Ti4 cuboctahedra, edges with fourteen MgMg5Ti7 cuboctahedra, faces with eight equivalent MgMg5Ti7 cuboctahedra, and faces with twelve TiMg7Ti5 cuboctahedra. There are two shorter (2.94 Å) and two longer (2.99 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.01–3.08 Å. In the second Mg site, Mg is bonded to five Mg and seven Ti atoms to form distorted MgMg5Ti7 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve equivalent MgMg5Ti7 cuboctahedra, edges with eight TiMg7Ti5 cuboctahedra, edges with ten MgMg4Ti8 cuboctahedra, faces with eight MgMg4Ti8 cuboctahedra, and faces with twelve TiMg7Ti5 cuboctahedra. There are one shorter (3.01 Å) and two longer (3.04 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.94–3.09 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to seven Mg and five Ti atoms to form distorted TiMg7Ti5 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve TiMg7Ti5 cuboctahedra, edges with eight equivalent MgMg5Ti7 cuboctahedra, edges with ten TiMg8Ti4 cuboctahedra, faces with eight TiMg7Ti5 cuboctahedra, and faces with twelve MgMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.88–3.12 Å. In the second Ti site, Ti is bonded to seven Mg and five Ti atoms to form distorted TiMg7Ti5 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve TiMg7Ti5 cuboctahedra, edges with eight equivalent MgMg5Ti7 cuboctahedra, edges with ten TiMg8Ti4 cuboctahedra, faces with eight TiMg7Ti5 cuboctahedra, and faces with twelve MgMg4Ti8 cuboctahedra. There are a spread of Ti–Mg bond distances ranging from 2.94–3.09 Å. There are a spread of Ti–Ti bond distances ranging from 2.88–3.01 Å. In the third Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve equivalent MgMg5Ti7 cuboctahedra, edges with four equivalent MgMg4Ti8 cuboctahedra, edges with fourteen TiMg7Ti5 cuboctahedra, faces with eight TiMg7Ti5 cuboctahedra, and faces with twelve MgMg4Ti8 cuboctahedra. The Ti–Ti bond length is 3.01 Å. In the fourth Ti site, Ti is bonded to seven Mg and five Ti atoms to form distorted TiMg7Ti5 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve TiMg7Ti5 cuboctahedra, edges with eight equivalent MgMg5Ti7 cuboctahedra, edges with ten TiMg8Ti4 cuboctahedra, faces with eight TiMg7Ti5 cuboctahedra, and faces with twelve MgMg4Ti8 cuboctahedra. The Ti–Ti bond length is 3.12 Å.
36 MATERIALS SCIENCE↗
Materials Data on MgTi by Materials Project
MgTi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with six equivalent TiMg4Ti8 cuboctahedra, edges with fifteen TiMg4Ti8 cuboctahedra, faces with eight TiMg4Ti8 cuboctahedra, and faces with ten MgMg6Ti6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.33 Å. There are two shorter (3.01 Å) and four longer (3.07 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Ti atoms. There are two shorter (2.96 Å) and four longer (3.07 Å) Mg–Mg bond lengths. There are two shorter (2.97 Å) and two longer (3.05 Å) Mg–Ti bond lengths. In the third 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 TiMg4Ti8 cuboctahedra, edges with fourteen TiMg4Ti8 cuboctahedra, faces with six TiMg4Ti8 cuboctahedra, and faces with ten MgMg6Ti6 cuboctahedra. Both Mg–Mg bond lengths are 2.96 Å. There are two shorter (3.30 Å) and two longer (3.33 Å) Mg–Ti bond lengths. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with six equivalent TiMg4Ti8 cuboctahedra, edges with four equivalent TiMg4Ti8 cuboctahedra, edges with eleven MgMg6Ti6 cuboctahedra, faces with four MgMg6Ti6 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.79–2.97 Å. In the second Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with three equivalent TiMg4Ti8 cuboctahedra, edges with seven MgMg8Ti4 cuboctahedra, faces with six MgMg6Ti6 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. There are two shorter (2.76 Å) and two longer (2.96 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to four Mg and eight Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with seven TiMg4Ti8 cuboctahedra, edges with eleven MgMg6Ti6 cuboctahedra, faces with four MgMg6Ti6 cuboctahedra, and faces with ten TiMg4Ti8 cuboctahedra. Both Ti–Ti bond lengths are 2.96 Å.
36 MATERIALS SCIENCE↗
Materials Data on MgTi by Materials Project
MgTi is TlF-II structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve equivalent TiMg6Ti6 cuboctahedra, edges with eight equivalent MgMg6Ti6 cuboctahedra, edges with ten equivalent TiMg6Ti6 cuboctahedra, faces with ten equivalent MgMg6Ti6 cuboctahedra, and faces with ten equivalent TiMg6Ti6 cuboctahedra. There are four shorter (3.03 Å) and two longer (3.08 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.00–3.47 Å. Ti is bonded to six equivalent Mg and six equivalent Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve equivalent MgMg6Ti6 cuboctahedra, edges with eight equivalent TiMg6Ti6 cuboctahedra, edges with ten equivalent MgMg6Ti6 cuboctahedra, faces with ten equivalent MgMg6Ti6 cuboctahedra, and faces with ten equivalent TiMg6Ti6 cuboctahedra. There are four shorter (2.83 Å) and two longer (2.94 Å) Ti–Ti bond lengths.
36 MATERIALS SCIENCE↗
Materials Data on MgTi by Materials Project
MgTi is beta-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with nine MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg8Ti4 cuboctahedra, edges with eight MgMg7Ti5 cuboctahedra, edges with ten TiMg5Ti7 cuboctahedra, faces with nine TiMg8Ti4 cuboctahedra, and faces with eleven MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.08 Å. There are a spread of Mg–Ti bond distances ranging from 3.02–3.24 Å. In the second Mg site, Mg is bonded to three Mg and nine Ti atoms to form distorted MgMg3Ti9 cuboctahedra that share corners with nine MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg8Ti4 cuboctahedra, edges with six TiMg5Ti7 cuboctahedra, edges with twelve MgMg7Ti5 cuboctahedra, faces with seven MgMg7Ti5 cuboctahedra, and faces with thirteen TiMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Ti bond distances ranging from 2.93–2.99 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 four equivalent MgMg6Ti6 cuboctahedra, corners with fourteen TiMg7Ti5 cuboctahedra, edges with eight TiMg8Ti4 cuboctahedra, edges with ten MgMg7Ti5 cuboctahedra, faces with eight TiMg8Ti4 cuboctahedra, and faces with twelve MgMg7Ti5 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. There are a spread of Mg–Ti bond distances ranging from 2.99–3.29 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Mg and four Ti atoms to form distorted TiMg8Ti4 cuboctahedra that share corners with eighteen MgMg7Ti5 cuboctahedra, edges with four equivalent MgMg6Ti6 cuboctahedra, edges with fourteen TiMg7Ti5 cuboctahedra, faces with ten MgMg7Ti5 cuboctahedra, and faces with ten TiMg8Ti4 cuboctahedra. There are two shorter (2.90 Å) and two longer (3.01 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to five Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with five equivalent MgMg6Ti6 cuboctahedra, corners with thirteen TiMg7Ti5 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg7Ti5 cuboctahedra, faces with nine MgMg7Ti5 cuboctahedra, and faces with eleven TiMg8Ti4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.81–3.08 Å. In the third Ti site, Ti is bonded to seven Mg and five Ti atoms to form distorted TiMg7Ti5 cuboctahedra that share corners with nine equivalent MgMg6Ti6 cuboctahedra, corners with nine equivalent TiMg5Ti7 cuboctahedra, edges with eight MgMg3Ti9 cuboctahedra, edges with ten TiMg7Ti5 cuboctahedra, faces with nine TiMg8Ti4 cuboctahedra, and faces with eleven MgMg7Ti5 cuboctahedra.
36 MATERIALS SCIENCE↗
Materials Data on MgTi by Materials Project
MgTi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with four equivalent TiMg6Ti6 cuboctahedra, corners with fourteen MgMg6Ti6 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, edges with ten TiMg6Ti6 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg6Ti6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.95–3.18 Å. There are four shorter (3.04 Å) and two longer (3.07 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with four equivalent TiMg6Ti6 cuboctahedra, corners with fourteen MgMg6Ti6 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, edges with ten TiMg6Ti6 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg6Ti6 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. There are four shorter (3.04 Å) and two longer (3.07 Å) Mg–Ti bond lengths. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg6Ti6 cuboctahedra, edges with six TiMg6Ti6 cuboctahedra, edges with twelve MgMg6Ti6 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg6Ti6 cuboctahedra. All Mg–Ti bond lengths are 3.08 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg6Ti6 cuboctahedra, edges with six MgMg6Ti6 cuboctahedra, edges with twelve TiMg6Ti6 cuboctahedra, faces with eight TiMg6Ti6 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra. All Ti–Ti bond lengths are 2.89 Å. In the second Ti site, Ti is bonded to six Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with four equivalent MgMg6Ti6 cuboctahedra, corners with fourteen TiMg6Ti6 cuboctahedra, edges with eight TiMg6Ti6 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with eight TiMg6Ti6 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra. There are two shorter (2.74 Å) and two longer (3.40 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to six Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with four equivalent MgMg6Ti6 cuboctahedra, corners with fourteen TiMg6Ti6 cuboctahedra, edges with eight TiMg6Ti6 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with eight TiMg6Ti6 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra.
36 MATERIALS SCIENCE↗
Materials Data on MgTi by Materials Project
MgTi is beta-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent TiMg3Ti9 cuboctahedra, corners with twelve MgMg6Ti6 cuboctahedra, edges with six equivalent MgMg6Ti6 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with seven MgMg6Ti6 cuboctahedra, and faces with thirteen TiMg3Ti9 cuboctahedra. All Mg–Mg bond lengths are 2.99 Å. There are three shorter (3.11 Å) and three longer (3.14 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 six equivalent MgMg9Ti3 cuboctahedra, corners with twelve TiMg3Ti9 cuboctahedra, edges with six equivalent TiMg3Ti9 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with eight TiMg3Ti9 cuboctahedra, and faces with twelve MgMg9Ti3 cuboctahedra. There are six shorter (2.99 Å) and three longer (3.19 Å) Mg–Mg bond lengths. All Mg–Ti bond lengths are 3.08 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent Ti atoms to form distorted MgMg9Ti3 cuboctahedra that share corners with six equivalent TiMg3Ti9 cuboctahedra, corners with twelve MgMg6Ti6 cuboctahedra, edges with six equivalent TiMg6Ti6 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with seven TiMg3Ti9 cuboctahedra, and faces with thirteen MgMg6Ti6 cuboctahedra. All Mg–Mg bond lengths are 2.99 Å. All Mg–Ti bond lengths are 3.06 Å. There are three 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 six equivalent MgMg9Ti3 cuboctahedra, corners with twelve TiMg3Ti9 cuboctahedra, edges with six equivalent MgMg6Ti6 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with seven MgMg6Ti6 cuboctahedra, and faces with thirteen TiMg3Ti9 cuboctahedra. There are three shorter (2.78 Å) and six longer (2.99 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 six equivalent TiMg3Ti9 cuboctahedra, corners with twelve MgMg6Ti6 cuboctahedra, edges with six equivalent MgMg9Ti3 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg3Ti9 cuboctahedra. All Ti–Ti bond lengths are 2.99 Å. In the third Ti site, Ti is bonded to six Mg and six equivalent Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent MgMg9Ti3 cuboctahedra, corners with twelve TiMg3Ti9 cuboctahedra, edges with six equivalent TiMg6Ti6 cuboctahedra, edges with twelve MgMg6Ti6 cuboctahedra, faces with seven TiMg3Ti9 cuboctahedra, and faces with thirteen MgMg6Ti6 cuboctahedra. All Ti–Ti bond lengths are 2.99 Å.
36 MATERIALS SCIENCE↗
Materials Data on MgTi by Materials Project
MgTi is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with six TiMg4Ti8 cuboctahedra, edges with twelve MgMg4Ti8 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten TiMg4Ti8 cuboctahedra. There are two shorter (3.00 Å) and four longer (3.02 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.07–3.29 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 six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with seven TiMg6Ti6 cuboctahedra, edges with eleven MgMg6Ti6 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.91–2.96 Å. In the third Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with seven MgMg6Ti6 cuboctahedra, edges with eleven TiMg6Ti6 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten TiMg4Ti8 cuboctahedra. Both Mg–Mg bond lengths are 3.00 Å. There are two shorter (3.14 Å) and two longer (3.19 Å) Mg–Ti bond lengths. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with seven TiMg6Ti6 cuboctahedra, edges with eleven MgMg6Ti6 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.79–3.00 Å. 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 MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with seven MgMg6Ti6 cuboctahedra, edges with eleven TiMg6Ti6 cuboctahedra, faces with eight TiMg4Ti8 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra. Both Ti–Ti bond lengths are 3.00 Å. In the third Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with six MgMg4Ti8 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten TiMg4Ti8 cuboctahedra. Both Ti–Ti bond lengths are 3.00 Å.
36 MATERIALS SCIENCE↗
Materials Data on MgTi by Materials Project
MgTi crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with two equivalent MgMg6Ti6 cuboctahedra, corners with eight equivalent TiMg6Ti6 cuboctahedra, edges with two equivalent MgMg6Ti6 cuboctahedra, edges with four equivalent TiMg6Ti6 cuboctahedra, faces with six MgMg6Ti6 cuboctahedra, and faces with six equivalent TiMg6Ti6 cuboctahedra. There are four shorter (3.03 Å) and two longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.09–3.16 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Ti atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.29 Å. There are a spread of Mg–Ti bond distances ranging from 2.88–3.05 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 two equivalent MgMg6Ti6 cuboctahedra, corners with eight equivalent TiMg6Ti6 cuboctahedra, edges with two equivalent MgMg6Ti6 cuboctahedra, edges with four equivalent TiMg6Ti6 cuboctahedra, faces with six MgMg6Ti6 cuboctahedra, and faces with six equivalent TiMg6Ti6 cuboctahedra. There are four shorter (3.06 Å) and two longer (3.17 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to seven Mg and four equivalent Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.80–3.04 Å. In the second Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with two equivalent TiMg6Ti6 cuboctahedra, corners with eight MgMg6Ti6 cuboctahedra, edges with two equivalent TiMg6Ti6 cuboctahedra, edges with four MgMg6Ti6 cuboctahedra, faces with six MgMg6Ti6 cuboctahedra, and faces with six equivalent TiMg6Ti6 cuboctahedra. Both Ti–Ti bond lengths are 2.91 Å.
36 MATERIALS SCIENCE↗
Materials Data on MgTi by Materials Project
MgTi is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and seven Ti atoms. There are two shorter (3.00 Å) and two longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.98–3.10 Å. In the second Mg site, Mg is bonded to eight Mg and four Ti atoms to form a mixture of distorted face and edge-sharing MgMg8Ti4 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.05 Å) Mg–Mg bond lengths. There are two shorter (3.09 Å) and two longer (3.41 Å) Mg–Ti bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and seven Ti atoms. There are a spread of Mg–Ti bond distances ranging from 2.92–3.12 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to five Mg and seven Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.85–3.36 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to six Mg and six Ti atoms. Both Ti–Ti bond lengths are 2.85 Å. In the third Ti site, Ti is bonded in a 10-coordinate geometry to ten Mg and two equivalent Ti atoms.
36 MATERIALS SCIENCE↗
Materials Data on MgTi by Materials Project
MgTi is beta Cu3Ti-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with five equivalent MgMg6Ti6 cuboctahedra, corners with thirteen TiMg7Ti5 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, edges with ten TiMg7Ti5 cuboctahedra, faces with eight TiMg7Ti5 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.13 Å. There are a spread of Mg–Ti bond distances ranging from 3.00–3.33 Å. In the second Mg site, Mg is bonded to seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with nine MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg7Ti5 cuboctahedra, edges with six MgMg6Ti6 cuboctahedra, edges with twelve TiMg7Ti5 cuboctahedra, faces with nine TiMg7Ti5 cuboctahedra, and faces with eleven MgMg6Ti6 cuboctahedra. There are one shorter (3.02 Å) and two longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.10–3.31 Å. In the third Mg site, Mg is bonded to two equivalent Mg and ten Ti atoms to form MgMg2Ti10 cuboctahedra that share corners with eight equivalent MgMg7Ti5 cuboctahedra, corners with ten equivalent TiMg7Ti5 cuboctahedra, edges with four equivalent TiMg7Ti5 cuboctahedra, edges with fourteen MgMg6Ti6 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg7Ti5 cuboctahedra. There are a spread of Mg–Ti bond distances ranging from 2.93–3.00 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to seven Mg and five Ti atoms to form TiMg7Ti5 cuboctahedra that share corners with four equivalent TiMg7Ti5 cuboctahedra, corners with fourteen MgMg7Ti5 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, edges with ten TiMg7Ti5 cuboctahedra, faces with nine MgMg6Ti6 cuboctahedra, and faces with eleven TiMg7Ti5 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.66–2.95 Å. In the second Ti site, Ti is bonded to seven Mg and five Ti atoms to form TiMg7Ti5 cuboctahedra that share corners with nine equivalent MgMg6Ti6 cuboctahedra, corners with nine TiMg7Ti5 cuboctahedra, edges with eight TiMg7Ti5 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with nine MgMg6Ti6 cuboctahedra, and faces with eleven TiMg7Ti5 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.67–3.01 Å. In the third Ti site, Ti is bonded to four Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with eight equivalent MgMg6Ti6 cuboctahedra, corners with ten equivalent TiMg7Ti5 cuboctahedra, edges with six TiMg7Ti5 cuboctahedra, edges with twelve MgMg6Ti6 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten TiMg7Ti5 cuboctahedra.
36 MATERIALS SCIENCE↗
Materials Data on MgTi by Materials Project
MgTi is beta-derived 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 ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with eight TiMg2Ti10 cuboctahedra, corners with ten MgMg10Ti2 cuboctahedra, edges with six MgMg10Ti2 cuboctahedra, edges with twelve TiMg2Ti10 cuboctahedra, faces with four equivalent TiMg6Ti6 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.27 Å. Both Mg–Ti bond lengths are 3.19 Å. In the second Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with eight TiMg2Ti10 cuboctahedra, corners with ten MgMg10Ti2 cuboctahedra, edges with six MgMg10Ti2 cuboctahedra, edges with twelve TiMg2Ti10 cuboctahedra, faces with eight TiMg2Ti10 cuboctahedra, and faces with twelve MgMg10Ti2 cuboctahedra. Both Mg–Mg bond lengths are 2.96 Å. There are four shorter (3.07 Å) and two longer (3.08 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 eight MgMg10Ti2 cuboctahedra, corners with ten TiMg2Ti10 cuboctahedra, edges with six TiMg2Ti10 cuboctahedra, edges with twelve MgMg10Ti2 cuboctahedra, faces with four equivalent MgMg6Ti6 cuboctahedra, and faces with sixteen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.78–2.96 Å. In the second Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with eight MgMg10Ti2 cuboctahedra, corners with ten TiMg2Ti10 cuboctahedra, edges with six TiMg2Ti10 cuboctahedra, edges with twelve MgMg10Ti2 cuboctahedra, faces with eight MgMg10Ti2 cuboctahedra, and faces with twelve TiMg2Ti10 cuboctahedra. Both Ti–Ti bond lengths are 2.96 Å.
36 MATERIALS SCIENCE↗
Materials Data on MgTi by Materials Project
MgTi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve equivalent TiMg8Ti4 cuboctahedra, edges with six equivalent TiMg8Ti4 cuboctahedra, edges with twelve equivalent MgMg4Ti8 cuboctahedra, faces with ten equivalent MgMg4Ti8 cuboctahedra, and faces with ten equivalent TiMg8Ti4 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.01–3.04 Å. Ti is bonded to eight equivalent Mg and four equivalent Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve equivalent MgMg4Ti8 cuboctahedra, edges with six equivalent MgMg4Ti8 cuboctahedra, edges with twelve equivalent TiMg8Ti4 cuboctahedra, faces with ten equivalent MgMg4Ti8 cuboctahedra, and faces with ten equivalent TiMg8Ti4 cuboctahedra. There are two shorter (3.02 Å) and two longer (3.03 Å) Ti–Ti bond lengths.
36 MATERIALS SCIENCE↗
Materials Data on MgTi by Materials Project
MgTi crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with four equivalent TiMg6Ti6 cuboctahedra, corners with fourteen MgMg6Ti6 cuboctahedra, edges with six TiMg6Ti6 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, faces with four TiMg6Ti6 cuboctahedra, and faces with eight MgMg6Ti6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.91–3.30 Å. There are a spread of Mg–Ti bond distances ranging from 2.98–3.06 Å. In the second Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with eight equivalent TiMg6Ti6 cuboctahedra, corners with ten MgMg6Ti6 cuboctahedra, edges with four equivalent TiMg6Ti6 cuboctahedra, edges with six MgMg6Ti6 cuboctahedra, faces with six TiMg6Ti6 cuboctahedra, and faces with ten MgMg6Ti6 cuboctahedra. Both Mg–Mg bond lengths are 3.07 Å. There are four shorter (3.07 Å) and two longer (3.11 Å) Mg–Ti bond lengths. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with two equivalent MgMg6Ti6 cuboctahedra, corners with eight equivalent TiMg6Ti6 cuboctahedra, edges with four equivalent TiMg6Ti6 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with six TiMg6Ti6 cuboctahedra, and faces with ten MgMg6Ti6 cuboctahedra. There are four shorter (3.11 Å) and two longer (3.22 Å) Mg–Ti bond lengths. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with two equivalent TiMg6Ti6 cuboctahedra, corners with sixteen MgMg6Ti6 cuboctahedra, edges with two equivalent TiMg6Ti6 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, faces with six TiMg6Ti6 cuboctahedra, and faces with ten MgMg6Ti6 cuboctahedra. There are four shorter (2.86 Å) and two longer (2.94 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to six Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with two equivalent TiMg6Ti6 cuboctahedra, corners with eight equivalent MgMg6Ti6 cuboctahedra, edges with two equivalent TiMg6Ti6 cuboctahedra, edges with twelve MgMg6Ti6 cuboctahedra, faces with six TiMg6Ti6 cuboctahedra, and faces with ten MgMg6Ti6 cuboctahedra. There are two shorter (2.76 Å) and two longer (3.13 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded in a 12-coordinate geometry to six Mg and six Ti atoms. There are one shorter (2.66 Å) and one longer (3.55 Å) Ti–Ti bond lengths.
36 MATERIALS SCIENCE↗
Materials Data on MgTi by Materials Project
MgTi is beta-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with eight MgMg7Ti5 cuboctahedra, corners with ten TiMg8Ti4 cuboctahedra, edges with four equivalent MgMg6Ti6 cuboctahedra, edges with fourteen TiMg5Ti7 cuboctahedra, faces with seven TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.18 Å. There are a spread of Mg–Ti bond distances ranging from 3.06–3.40 Å. In the second Mg site, Mg is bonded to seven Mg and five Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with eight TiMg8Ti4 cuboctahedra, corners with ten MgMg7Ti5 cuboctahedra, edges with three equivalent MgMg6Ti6 cuboctahedra, edges with fifteen TiMg5Ti7 cuboctahedra, faces with seven TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.17 Å. There are a spread of Mg–Ti bond distances ranging from 3.06–3.37 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 MgMg7Ti5 cuboctahedra, corners with ten TiMg8Ti4 cuboctahedra, edges with five TiMg8Ti4 cuboctahedra, edges with thirteen MgMg7Ti5 cuboctahedra, faces with eight MgMg7Ti5 cuboctahedra, and faces with twelve TiMg8Ti4 cuboctahedra. There are a spread of Mg–Ti bond distances ranging from 2.99–3.03 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Mg and four Ti atoms to form distorted TiMg8Ti4 cuboctahedra that share corners with eight TiMg8Ti4 cuboctahedra, corners with ten MgMg7Ti5 cuboctahedra, edges with nine MgMg7Ti5 cuboctahedra, edges with nine TiMg8Ti4 cuboctahedra, faces with ten MgMg7Ti5 cuboctahedra, and faces with ten TiMg8Ti4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.77–2.87 Å. In the second Ti site, Ti is bonded to three Mg and nine Ti atoms to form TiMg3Ti9 cuboctahedra that share corners with eight MgMg7Ti5 cuboctahedra, corners with ten TiMg8Ti4 cuboctahedra, edges with five TiMg8Ti4 cuboctahedra, edges with thirteen MgMg7Ti5 cuboctahedra, faces with nine MgMg7Ti5 cuboctahedra, and faces with eleven TiMg8Ti4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.89–3.12 Å. In the third Ti site, Ti is bonded to five Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with eight TiMg8Ti4 cuboctahedra, corners with ten MgMg7Ti5 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg7Ti5 cuboctahedra, faces with seven MgMg7Ti5 cuboctahedra, and faces with thirteen TiMg8Ti4 cuboctahedra. Both Ti–Ti bond lengths are 3.02 Å.
36 MATERIALS SCIENCE↗