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DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on MgTi by Materials Project

MgTi 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 five Mg and seven Ti atoms to form distorted MgMg5Ti7 cuboctahedra that share corners with nine equivalent MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg6Ti6 cuboctahedra, edges with eight TiMg9Ti3 cuboctahedra, edges with ten MgMg5Ti7 cuboctahedra, faces with nine MgMg5Ti7 cuboctahedra, and faces with eleven TiMg6Ti6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.18 Å. There are a spread of Mg–Ti bond distances ranging from 2.96–3.14 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 five equivalent TiMg6Ti6 cuboctahedra, corners with thirteen MgMg5Ti7 cuboctahedra, edges with six MgMg7Ti5 cuboctahedra, edges with twelve TiMg6Ti6 cuboctahedra, faces with nine TiMg6Ti6 cuboctahedra, and faces with eleven MgMg5Ti7 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.02 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.99–3.28 Å. In the third Mg site, Mg is bonded to four Mg and eight Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with eighteen TiMg9Ti3 cuboctahedra, edges with four equivalent TiMg6Ti6 cuboctahedra, edges with fourteen MgMg5Ti7 cuboctahedra, faces with ten MgMg5Ti7 cuboctahedra, and faces with ten TiMg6Ti6 cuboctahedra. There are a spread of Mg–Ti bond distances ranging from 2.99–3.16 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with four equivalent TiMg6Ti6 cuboctahedra, corners with fourteen MgMg5Ti7 cuboctahedra, edges with eight MgMg7Ti5 cuboctahedra, edges with ten TiMg6Ti6 cuboctahedra, faces with eight MgMg5Ti7 cuboctahedra, and faces with twelve TiMg6Ti6 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.86–3.01 Å. In the second Ti site, Ti is bonded to five Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with nine equivalent MgMg4Ti8 cuboctahedra, corners with nine TiMg9Ti3 cuboctahedra, edges with eight TiMg6Ti6 cuboctahedra, edges with ten MgMg5Ti7 cuboctahedra, faces with nine MgMg5Ti7 cuboctahedra, and faces with eleven TiMg6Ti6 cuboctahedra. There are two shorter (2.93 Å) and one longer (3.24 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to nine Mg and three Ti atoms to form distorted TiMg9Ti3 cuboctahedra that share corners with nine equivalent MgMg4Ti8 cuboctahedra, corners with nine TiMg9Ti3 cuboctahedra, edges with six MgMg5Ti7 cuboctahedra, edges with twelve TiMg6Ti6 cuboctahedra, faces with seven TiMg6Ti6 cuboctahedra, and faces with thirteen MgMg5Ti7 cuboctahedra. Both Ti–Ti bond lengths are 2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8Al4CN3 by Materials Project

Ti8Al4CN3 is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.86 Å. All Ti–C bond lengths are 2.09 Å. In the second Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Ti–Al bond lengths are 2.85 Å. All Ti–N bond lengths are 2.09 Å. In the third Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Ti–Al bond lengths are 2.84 Å. All Ti–N bond lengths are 2.08 Å. In the fourth Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Ti–Al bond lengths are 2.85 Å. All Ti–N bond lengths are 2.09 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ti and six equivalent Al atoms to form distorted AlTi6Al6 cuboctahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, corners with three equivalent CTi6 octahedra, corners with three equivalent NTi6 octahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with three equivalent CTi6 octahedra, edges with three equivalent NTi6 octahedra, and faces with six equivalent AlTi6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al–Al bond lengths are 3.02 Å. In the second Al site, Al is bonded to six Ti and six equivalent Al atoms to form distorted AlTi6Al6 cuboctahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, corners with six NTi6 octahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with six NTi6 octahedra, and faces with six equivalent AlTi6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al–Al bond lengths are 3.02 Å. C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, edges with six equivalent AlTi6Al6 cuboctahedra, and edges with six equivalent CTi6 octahedra. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent Ti atoms to form NTi6 octahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, edges with six equivalent AlTi6Al6 cuboctahedra, and edges with six equivalent NTi6 octahedra. In the second N site, N is bonded to six Ti atoms to form NTi6 octahedra that share corners with six AlTi6Al6 cuboctahedra, edges with six AlTi6Al6 cuboctahedra, and edges with six equivalent NTi6 octahedra.

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 MgTi by Materials Project

MgTi crystallizes in the orthorhombic Pbcm 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 four equivalent TiMg4Ti8 cuboctahedra, corners with eight MgMg7Ti5 cuboctahedra, edges with seven equivalent TiMg4Ti8 cuboctahedra, edges with eight MgMg7Ti5 cuboctahedra, a faceface with one TiMg4Ti8 cuboctahedra, and faces with eleven MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.18 Å. There are a spread of Mg–Ti bond distances ranging from 3.07–3.33 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 two equivalent TiMg4Ti8 cuboctahedra, corners with ten MgMg7Ti5 cuboctahedra, edges with four equivalent TiMg4Ti8 cuboctahedra, edges with eleven MgMg7Ti5 cuboctahedra, faces with three equivalent TiMg4Ti8 cuboctahedra, and faces with nine MgMg7Ti5 cuboctahedra. There are two shorter (2.98 Å) and one longer (3.04 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.08–3.20 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 four equivalent TiMg4Ti8 cuboctahedra, corners with eight MgMg7Ti5 cuboctahedra, edges with eleven MgMg7Ti5 cuboctahedra, faces with six equivalent TiMg4Ti8 cuboctahedra, and faces with eight MgMg7Ti5 cuboctahedra. Both Mg–Mg bond lengths are 3.00 Å. There are a spread of Mg–Ti bond distances ranging from 3.01–3.15 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to seven Mg and four Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.73–2.87 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to seven Mg and four Ti atoms. There are one shorter (2.71 Å) and two longer (2.87 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to four Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with two equivalent TiMg4Ti8 cuboctahedra, corners with ten MgMg7Ti5 cuboctahedra, edges with eleven MgMg7Ti5 cuboctahedra, faces with four equivalent TiMg4Ti8 cuboctahedra, and faces with ten MgMg7Ti5 cuboctahedra. Both Ti–Ti bond lengths are 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Al11Ni by Materials Project

Ti4NiAl11 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent NiTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl8Ni4 cuboctahedra, edges with twenty AlTi4Al6Ni2 cuboctahedra, a faceface with one NiTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.74–3.01 Å. In the second Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent NiTi4Al8 cuboctahedra, edges with sixteen AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al6Ni2 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.76–2.94 Å. In the third Ti site, Ti is bonded to four equivalent Ni and eight Al atoms to form TiAl8Ni4 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al6Ni2 cuboctahedra, faces with four equivalent NiTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with nine AlTi4Al6Ni2 cuboctahedra. All Ti–Ni bond lengths are 2.76 Å. There are four shorter (2.67 Å) and four longer (2.76 Å) Ti–Al bond lengths. In the fourth Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.76–2.93 Å. Ni is bonded to four equivalent Ti and eight Al atoms to form NiTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with four equivalent NiTi4Al8 cuboctahedra, corners with four equivalent AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al6Ni2 cuboctahedra, faces with four equivalent NiTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with nine AlTi4Al6Ni2 cuboctahedra. There are four shorter (2.69 Å) and four longer (2.74 Å) Ni–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to four Ti, two equivalent Ni, and six Al atoms to form distorted AlTi4Al6Ni2 cuboctahedra that share corners with twelve AlTi4Al6Ni2 cuboctahedra, edges with four equivalent NiTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with twelve AlTi4Al6Ni2 cuboctahedra, faces with two equivalent NiTi4Al8 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Ni2 cuboctahedra. There are four shorter (2.76 Å) and two longer (2.89 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve AlTi4Al6Ni2 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with sixteen AlTi4Al6Ni2 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with fourteen AlTi4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.91 Å. In the third Al site, Al is bonded to four Ti, two equivalent Ni, and six Al atoms to form distorted AlTi4Al6Ni2 cuboctahedra that share corners with twelve AlTi4Al6Ni2 cuboctahedra, edges with four equivalent NiTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with twelve AlTi4Al6Ni2 cuboctahedra, faces with two equivalent NiTi4Al8 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Ni2 cuboctahedra. There are four shorter (2.76 Å) and two longer (2.85 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to four Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve AlTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with sixteen AlTi4Al6Ni2 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with fourteen AlTi4Al6Ni2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.86 Å. In the fifth Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with eight AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. In the sixth Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl8Ni4 cuboctahedra, corners with eight AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent NiTi4Al8 cuboctahedra, edges with sixteen AlTi4Al6Ni2 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. In the seventh Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with four equivalent NiTi4Al8 cuboctahedra, corners with four equivalent AlTi4Al8 cuboctahedra, edges with four equivalent TiAl8Ni4 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, a faceface with one NiTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Ni2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ti5(PO4)6 by Materials Project

Mg2Ti5(PO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with five PO4 tetrahedra, and edges with two TiO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mg–O bond distances ranging from 2.02–2.14 Å. There are three inequivalent Ti+2.80+ sites. In the first Ti+2.80+ site, Ti+2.80+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.97–2.18 Å. In the second Ti+2.80+ site, Ti+2.80+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with six PO4 tetrahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ti–O bond distances ranging from 1.97–2.19 Å. In the third Ti+2.80+ site, Ti+2.80+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six PO4 tetrahedra, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ti–O bond distances ranging from 2.05–2.23 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five TiO6 octahedra and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six TiO6 octahedra and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 20–56°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–58°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Ti+2.80+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Ti+2.80+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ti+2.80+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+2.80+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+2.80+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Ti+2.80+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti+2.80+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+2.80+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti+2.80+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Ti+2.80+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti+2.80+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Ti+2.80+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi(CrFe)2 by Materials Project

ZrTi(CrFe)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to three equivalent Zr, one Ti, five Cr, and seven Fe atoms. There are two shorter (3.04 Å) and one longer (3.06 Å) Zr–Zr bond lengths. The Zr–Ti bond length is 2.94 Å. There are a spread of Zr–Cr bond distances ranging from 2.90–2.97 Å. There are a spread of Zr–Fe bond distances ranging from 2.86–2.96 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ti, seven Cr, and five Fe atoms. The Zr–Ti bond length is 2.99 Å. There are a spread of Zr–Cr bond distances ranging from 2.88–2.92 Å. There are a spread of Zr–Fe bond distances ranging from 2.89–2.93 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to one Zr, three equivalent Ti, seven Cr, and five Fe atoms. There are two shorter (2.99 Å) and one longer (3.00 Å) Ti–Ti bond lengths. There are a spread of Ti–Cr bond distances ranging from 2.86–2.91 Å. There are a spread of Ti–Fe bond distances ranging from 2.75–2.86 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Zr, three equivalent Ti, five Cr, and seven Fe atoms. There are a spread of Ti–Cr bond distances ranging from 2.73–2.90 Å. There are a spread of Ti–Fe bond distances ranging from 2.76–2.88 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ti, two equivalent Cr, and four Fe atoms to form distorted CrTi6Cr2Fe4 cuboctahedra that share corners with four equivalent CrZr3Ti3Cr4Fe2 cuboctahedra, corners with eight FeZr3Ti3Cr6 cuboctahedra, edges with six equivalent CrTi6Cr2Fe4 cuboctahedra, faces with eight CrZr6Cr2Fe4 cuboctahedra, and faces with twelve FeZr3Ti3Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.40 Å. There are a spread of Cr–Fe bond distances ranging from 2.40–2.42 Å. In the second Cr site, Cr is bonded to six Zr, two equivalent Cr, and four Fe atoms to form CrZr6Cr2Fe4 cuboctahedra that share corners with four equivalent CrZr3Ti3Cr4Fe2 cuboctahedra, corners with eight FeZr3Ti3Cr6 cuboctahedra, edges with six equivalent CrZr6Cr2Fe4 cuboctahedra, faces with eight CrTi6Cr2Fe4 cuboctahedra, and faces with twelve FeZr3Ti3Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.51 Å. There are three shorter (2.51 Å) and one longer (2.53 Å) Cr–Fe bond lengths. In the third Cr site, Cr is bonded to three Zr, three Ti, four Cr, and two equivalent Fe atoms to form distorted CrZr3Ti3Cr4Fe2 cuboctahedra that share corners with eight CrTi6Cr2Fe4 cuboctahedra, corners with ten FeZr3Ti3Cr2Fe4 cuboctahedra, edges with two equivalent CrZr3Ti3Cr4Fe2 cuboctahedra, edges with four equivalent FeZr3Ti3Cr2Fe4 cuboctahedra, faces with eight FeZr3Ti3Cr6 cuboctahedra, and faces with ten CrTi6Cr2Fe4 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.51 Å) Cr–Cr bond lengths. There are one shorter (2.41 Å) and one longer (2.55 Å) Cr–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to three Zr, three Ti, and six Cr atoms to form FeZr3Ti3Cr6 cuboctahedra that share corners with four CrTi6Cr2Fe4 cuboctahedra, corners with fourteen FeZr3Ti3Cr6 cuboctahedra, edges with six FeZr3Ti3Cr6 cuboctahedra, faces with four equivalent FeZr3Ti3Cr2Fe4 cuboctahedra, and faces with fourteen CrTi6Cr2Fe4 cuboctahedra. In the second Fe site, Fe is bonded to three Zr, three Ti, two Cr, and four Fe atoms to form distorted FeZr3Ti3Cr2Fe4 cuboctahedra that share corners with eight FeZr3Ti3Cr6 cuboctahedra, corners with ten CrTi6Cr2Fe4 cuboctahedra, edges with two equivalent FeZr3Ti3Cr2Fe4 cuboctahedra, edges with four equivalent CrZr3Ti3Cr4Fe2 cuboctahedra, faces with eight CrTi6Cr2Fe4 cuboctahedra, and faces with ten FeZr3Ti3Cr6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.52 Å. In the third Fe site, Fe is bonded to three Zr, three Ti, two Cr, and four equivalent Fe atoms to form distorted FeZr3Ti3Cr2Fe4 cuboctahedra that share corners with six FeZr3Ti3Cr6 cuboctahedra, corners with twelve CrTi6Cr2Fe4 cuboctahedra, edges with six FeZr3Ti3Cr6 cuboctahedra, faces with eight equivalent FeZr3Ti3Cr2Fe4 cuboctahedra, and faces with ten CrTi6Cr2Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on Ti4Al11Zn by Materials Project

Ti4ZnAl11 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent ZnTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl8Zn4 cuboctahedra, edges with twenty AlTi4Al6Zn2 cuboctahedra, a faceface with one ZnTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. There are eight shorter (2.76 Å) and four longer (2.97 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent ZnTi4Al8 cuboctahedra, edges with sixteen AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al6Zn2 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.76–2.94 Å. In the third Ti site, Ti is bonded to four equivalent Zn and eight Al atoms to form TiAl8Zn4 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al6Zn2 cuboctahedra, faces with four equivalent ZnTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with nine AlTi4Al6Zn2 cuboctahedra. All Ti–Zn bond lengths are 2.76 Å. There are four shorter (2.75 Å) and four longer (2.90 Å) Ti–Al bond lengths. In the fourth Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.76–2.93 Å. Zn is bonded to four equivalent Ti and eight Al atoms to form ZnTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with four equivalent ZnTi4Al8 cuboctahedra, corners with four equivalent AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al6Zn2 cuboctahedra, faces with four equivalent ZnTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with nine AlTi4Al6Zn2 cuboctahedra. There are four shorter (2.80 Å) and four longer (2.84 Å) Zn–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to four Ti, two equivalent Zn, and six Al atoms to form AlTi4Al6Zn2 cuboctahedra that share corners with twelve AlTi4Al6Zn2 cuboctahedra, edges with four equivalent ZnTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with twelve AlTi4Al6Zn2 cuboctahedra, faces with two equivalent ZnTi4Al8 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Zn2 cuboctahedra. There are four shorter (2.76 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve AlTi4Al6Zn2 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with sixteen AlTi4Al6Zn2 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with fourteen AlTi4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.88 Å. In the third Al site, Al is bonded to four Ti, two equivalent Zn, and six Al atoms to form AlTi4Al6Zn2 cuboctahedra that share corners with twelve AlTi4Al6Zn2 cuboctahedra, edges with four equivalent ZnTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with twelve AlTi4Al6Zn2 cuboctahedra, faces with two equivalent ZnTi4Al8 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Zn2 cuboctahedra. There are four shorter (2.76 Å) and two longer (2.85 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to four Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve AlTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with sixteen AlTi4Al6Zn2 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with fourteen AlTi4Al6Zn2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.86 Å. In the fifth Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with eight AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. In the sixth Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl8Zn4 cuboctahedra, corners with eight AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent ZnTi4Al8 cuboctahedra, edges with sixteen AlTi4Al6Zn2 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. In the seventh Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with four equivalent ZnTi4Al8 cuboctahedra, corners with four equivalent AlTi4Al8 cuboctahedra, edges with four equivalent TiAl8Zn4 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, a faceface with one ZnTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Zn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on Ti7Al2O15 by Materials Project

Ti7Al2O15 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ti+3.43+ sites. In the first Ti+3.43+ site, Ti+3.43+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, corners with two equivalent AlO4 tetrahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. There are a spread of Ti–O bond distances ranging from 1.99–2.11 Å. In the second Ti+3.43+ site, Ti+3.43+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with three equivalent AlO4 tetrahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.89–2.13 Å. In the third Ti+3.43+ site, Ti+3.43+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, corners with three equivalent AlO4 tetrahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.87–2.21 Å. In the fourth Ti+3.43+ site, Ti+3.43+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.01 Å) and two longer (2.03 Å) Ti–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with eight TiO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There is two shorter (1.75 Å) and two longer (1.81 Å) Al–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ti+3.43+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OTi3Al tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ti+3.43+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ti+3.43+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.43+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.43+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.43+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.43+ atoms. In the eighth O2- site, O2- is bonded in a square co-planar geometry to four equivalent Ti+3.43+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti9O10 by Materials Project

Ti9O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ti+2.22+ sites. In the first Ti+2.22+ site, Ti+2.22+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 2.07–2.53 Å. In the second Ti+2.22+ site, Ti+2.22+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. In the third Ti+2.22+ site, Ti+2.22+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 2.00–2.12 Å. In the fourth Ti+2.22+ site, Ti+2.22+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 2.04–2.14 Å. In the fifth Ti+2.22+ site, Ti+2.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 2.07–2.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to five Ti+2.22+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Ti+2.22+ atoms. In the third O2- site, O2- is bonded to four Ti+2.22+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one OTi5 trigonal bipyramid, a cornercorner with one OTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five Ti+2.22+ atoms. In the fifth O2- site, O2- is bonded to five Ti+2.22+ atoms to form OTi5 trigonal bipyramids that share a cornercorner with one OTi4 trigonal pyramid and edges with two equivalent OTi5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(TiN)9 by Materials Project

Sc(TiN)9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sc3+ is bonded to six N3- atoms to form ScN6 octahedra that share corners with six TiN5 square pyramids, edges with six TiN6 octahedra, and edges with six TiN5 square pyramids. There are two shorter (2.18 Å) and four longer (2.19 Å) Sc–N bond lengths. There are five inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded to five N3- atoms to form TiN5 square pyramids that share corners with two equivalent ScN6 octahedra, corners with seven TiN5 square pyramids, an edgeedge with one ScN6 octahedra, edges with five TiN6 octahedra, and edges with two TiN5 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Ti–N bond distances ranging from 2.06–2.13 Å. In the second Ti+2.67+ site, Ti+2.67+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with three TiN6 octahedra, corners with three equivalent TiN5 square pyramids, edges with two equivalent ScN6 octahedra, edges with two TiN6 octahedra, and edges with eight TiN5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–N bond distances ranging from 2.11–2.19 Å. In the third Ti+2.67+ site, Ti+2.67+ is bonded to five N3- atoms to form TiN5 square pyramids that share corners with four TiN6 octahedra, corners with five TiN5 square pyramids, an edgeedge with one ScN6 octahedra, edges with three TiN6 octahedra, and edges with four TiN5 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ti–N bond distances ranging from 2.06–2.16 Å. In the fourth Ti+2.67+ site, Ti+2.67+ is bonded to five N3- atoms to form TiN5 square pyramids that share a cornercorner with one ScN6 octahedra, corners with eight TiN5 square pyramids, an edgeedge with one ScN6 octahedra, edges with four TiN6 octahedra, and edges with three TiN5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ti–N bond distances ranging from 2.07–2.14 Å. In the fifth Ti+2.67+ site, Ti+2.67+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with four equivalent TiN6 octahedra, corners with two equivalent TiN5 square pyramids, edges with two equivalent ScN6 octahedra, edges with two equivalent TiN6 octahedra, and edges with eight TiN5 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (2.13 Å) and two longer (2.14 Å) Ti–N bond lengths. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to one Sc3+ and five Ti+2.67+ atoms to form a mixture of corner and edge-sharing NScTi5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second N3- site, N3- is bonded to one Sc3+ and five Ti+2.67+ atoms to form NScTi5 octahedra that share corners with six NTi6 octahedra and edges with eleven NScTi5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third N3- site, N3- is bonded to six Ti+2.67+ atoms to form a mixture of corner and edge-sharing NTi6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the fourth N3- site, N3- is bonded to one Sc3+ and five Ti+2.67+ atoms to form a mixture of corner and edge-sharing NScTi5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth N3- site, N3- is bonded to six Ti+2.67+ atoms to form NTi6 octahedra that share corners with six NTi6 octahedra and edges with ten NScTi5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNi by Materials Project

NiTi is alpha iridium vanadium-like structured and crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.50–2.83 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.44–2.89 Å. In the third Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.51–2.81 Å. In the fourth Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.51–2.76 Å. In the fifth Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.50–2.71 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti atoms. In the second Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti atoms. In the third Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti atoms. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti atoms. In the fifth Ni site, Ni is bonded in a distorted body-centered cubic geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2O7 by Materials Project

Ti2O7 is Low Tridymite-like structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two trioxidane molecules and one TiO2 sheet oriented in the (0, 0, 1) direction. In the TiO2 sheet, there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to four O atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.82–1.84 Å. In the second Ti site, Ti is bonded to four O atoms to form corner-sharing TiO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.83 Å) Ti–O bond length. In the third Ti site, Ti is bonded to four O atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.82 Å) and two longer (1.83 Å) Ti–O bond length. In the fourth Ti site, Ti is bonded to four O atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.82–1.84 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the third O site, O is bonded in a linear geometry to two Ti atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the sixth O site, O is bonded in a linear geometry to two Ti atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms.

36 MATERIALS SCIENCE↗