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DOE OSTI2020

Materials Data on Ti3NbAl2 by Materials Project

Ti3NbAl2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to three equivalent Ti, three equivalent Nb, and five equivalent Al atoms. All Ti–Ti bond lengths are 3.08 Å. All Ti–Nb bond lengths are 2.91 Å. There are a spread of Ti–Al bond distances ranging from 2.67–2.79 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to six equivalent Ti, two equivalent Nb, and six equivalent Al atoms. Both Ti–Nb bond lengths are 2.75 Å. All Ti–Al bond lengths are 2.93 Å. Nb is bonded in a 8-coordinate geometry to eight Ti and six equivalent Al atoms. All Nb–Al bond lengths are 3.05 Å. Al is bonded in a 11-coordinate geometry to eight Ti and three equivalent Nb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ti3Al5 by Materials Project

Al5Ti3 is beta Cu3Ti-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Ti and ten Al atoms to form distorted TiTi2Al10 cuboctahedra that share corners with twelve equivalent TiTi2Al10 cuboctahedra, edges with four equivalent TiTi4Al8 cuboctahedra, edges with twenty AlTi8Al4 cuboctahedra, faces with eight TiTi2Al10 cuboctahedra, and faces with ten AlTi8Al4 cuboctahedra. Both Ti–Ti bond lengths are 2.91 Å. There are a spread of Ti–Al bond distances ranging from 2.73–2.95 Å. In the second Ti site, Ti is bonded to four equivalent Ti and eight Al atoms to form TiTi4Al8 cuboctahedra that share corners with four equivalent TiTi4Al8 cuboctahedra, corners with eight equivalent AlTi4Al8 cuboctahedra, edges with eight equivalent TiTi2Al10 cuboctahedra, edges with sixteen AlTi4Al8 cuboctahedra, faces with eight TiTi2Al10 cuboctahedra, and faces with ten AlTi8Al4 cuboctahedra. There are four shorter (2.81 Å) and four longer (2.82 Å) Ti–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded to eight Ti and four equivalent Al atoms to form AlTi8Al4 cuboctahedra that share corners with twelve AlTi8Al4 cuboctahedra, edges with eight equivalent TiTi2Al10 cuboctahedra, edges with sixteen AlTi4Al8 cuboctahedra, faces with eight TiTi2Al10 cuboctahedra, and faces with ten AlTi8Al4 cuboctahedra. All Al–Al bond lengths are 2.78 Å. In the second Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve AlTi8Al4 cuboctahedra, edges with eight equivalent AlTi6Al6 cuboctahedra, edges with sixteen TiTi2Al10 cuboctahedra, faces with four equivalent TiTi2Al10 cuboctahedra, and faces with fourteen AlTi8Al4 cuboctahedra. There are four shorter (2.81 Å) and four longer (2.87 Å) Al–Al bond lengths. In the third Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight equivalent TiTi4Al8 cuboctahedra, edges with eight equivalent TiTi2Al10 cuboctahedra, edges with sixteen AlTi8Al4 cuboctahedra, faces with six TiTi2Al10 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. All Al–Al bond lengths are 2.90 Å. In the fourth Al site, Al is bonded to six Ti and six Al atoms to form AlTi6Al6 cuboctahedra that share corners with twelve equivalent AlTi6Al6 cuboctahedra, edges with twelve TiTi2Al10 cuboctahedra, edges with twelve AlTi8Al4 cuboctahedra, faces with six TiTi2Al10 cuboctahedra, and faces with twelve AlTi8Al4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on TiBe3 by Materials Project

Be3Ti is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to seven Be and five Ti atoms to form a mixture of distorted face, edge, and corner-sharing BeTi5Be7 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.15–2.26 Å. There are a spread of Be–Ti bond distances ranging from 2.59–2.83 Å. In the second Be site, Be is bonded in a 12-coordinate geometry to six equivalent Be and three equivalent Ti atoms. All Be–Ti bond lengths are 2.59 Å. In the third Be site, Be is bonded to six equivalent Be and six equivalent Ti atoms to form BeTi6Be6 cuboctahedra that share corners with twelve equivalent BeTi5Be7 cuboctahedra, edges with six equivalent BeTi6Be6 cuboctahedra, and faces with eighteen equivalent BeTi5Be7 cuboctahedra. All Be–Ti bond lengths are 2.64 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to twelve Be and four Ti atoms. There are three shorter (2.79 Å) and one longer (3.02 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded in a 6-coordinate geometry to eighteen Be and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ti2FeNiSb2 by Materials Project

Ti2FeNiSb2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 10-coordinate geometry to three equivalent Fe, one Ni, and six Sb atoms. All Ti–Fe bond lengths are 2.57 Å. The Ti–Ni bond length is 2.63 Å. There are three shorter (2.90 Å) and three longer (2.98 Å) Ti–Sb bond lengths. In the second Ti site, Ti is bonded in a 4-coordinate geometry to one Fe, three equivalent Ni, and six Sb atoms. The Ti–Fe bond length is 2.42 Å. All Ti–Ni bond lengths are 2.59 Å. There are three shorter (2.95 Å) and three longer (3.03 Å) Ti–Sb bond lengths. Fe is bonded in a body-centered cubic geometry to four Ti and four Sb atoms. There are three shorter (2.54 Å) and one longer (2.57 Å) Fe–Sb bond lengths. Ni is bonded in a body-centered cubic geometry to four Ti and four Sb atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Ni–Sb bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to six Ti, one Fe, and three equivalent Ni atoms. In the second Sb site, Sb is bonded in a 10-coordinate geometry to six Ti, three equivalent Fe, and one Ni atom.

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Materials Data on Li(TiTe2)5 by Materials Project

Li(TiTe2)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six Te2- atoms to form LiTe6 octahedra that share corners with twelve TiTe6 octahedra and faces with two equivalent TiTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Li–Te bond distances ranging from 2.82–2.84 Å. There are three inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with three equivalent LiTe6 octahedra and edges with six TiTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–Te bond distances ranging from 2.77–2.80 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with four equivalent LiTe6 octahedra and edges with six TiTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.78 Å) and two longer (2.80 Å) Ti–Te bond lengths. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six Te2- atoms to form TiTe6 octahedra that share a cornercorner with one LiTe6 octahedra, edges with six TiTe6 octahedra, and a faceface with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–Te bond distances ranging from 2.78–2.83 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.80+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.80+ atoms. In the fourth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.80+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms.

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Materials Data on Ti4CoNi by Materials Project

Ti4CoNi crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to three equivalent Co and three equivalent Ni atoms. All Ti–Co bond lengths are 2.46 Å. All Ti–Ni bond lengths are 2.54 Å. In the second Ti site, Ti is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Ni atoms. Both Ti–Co bond lengths are 2.87 Å. Both Ti–Ni bond lengths are 2.58 Å. In the third Ti site, Ti is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Ni atoms. Both Ti–Co bond lengths are 2.47 Å. Both Ti–Ni bond lengths are 2.90 Å. Co is bonded in a 9-coordinate geometry to nine Ti atoms. Ni is bonded in a 12-coordinate geometry to nine Ti and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
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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↗
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Materials Data on Ca3YTi4O12 by Materials Project

Ca3YTi4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.67 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.69 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.72 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.61 Å. There are two inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ti+3.75+ atoms to form distorted corner-sharing OCaYTi2 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ti+3.75+ atoms to form distorted corner-sharing OCaYTi2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Ti+3.75+ atoms to form distorted corner-sharing OCa2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Y3+, and two Ti+3.75+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.75+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Y3+, and two Ti+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Y3+, and two Ti+3.75+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Na2Ti2Si2O11 by Materials Project

Na2Ti2Si2O11 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na2Ti2Si2O11 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, corners with two equivalent TiO6 octahedra, edges with four SiO4 tetrahedra, and edges with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Na–O bond distances ranging from 2.46–2.80 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.77 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to five O atoms to form TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–O bond distances ranging from 1.80–1.95 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent NaO8 hexagonal bipyramids, corners with three SiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.82–2.23 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Ti, and one Si atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two Si atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Na, two equivalent Ti, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Ti, and one Si atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na and two equivalent Ti atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two Ti atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Ti, and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ti, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5CuS10 by Materials Project

Ti5CuS10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent CuS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.41–2.46 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent CuS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.43 Å) and two longer (2.44 Å) Ti–S bond lengths. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six S2- atoms to form TiS6 octahedra that share a cornercorner with one CuS6 octahedra, edges with six TiS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.40–2.48 Å. Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are four shorter (2.47 Å) and two longer (2.49 Å) Cu–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.80+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.80+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.80+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.80+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaY3Ti4O12 by Materials Project

CaY3Ti4O12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.77 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.74 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.70 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.66 Å. There are two inequivalent Ti+3.25+ sites. In the first Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. In the second Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ti+3.25+ atoms to form distorted OCaYTi2 tetrahedra that share corners with two equivalent OCaYTi2 tetrahedra and corners with two equivalent OY2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ti+3.25+ atoms to form distorted OCaYTi2 tetrahedra that share corners with two equivalent OCaYTi2 tetrahedra and corners with two equivalent OY2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded to two Y3+ and two equivalent Ti+3.25+ atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent OCaYTi2 tetrahedra and corners with two equivalent OY2Ti2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Y3+ and two equivalent Ti+3.25+ atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent OCaYTi2 tetrahedra and corners with two equivalent OY2Ti2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Y3+, and two Ti+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+ and two Ti+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Y3+, and two Ti+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Y3+, and two Ti+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Ga by Materials Project

Ti2Ga crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six equivalent Ti and five equivalent Ga atoms to form a mixture of distorted face and corner-sharing TiTi6Ga5 trigonal bipyramids. All Ti–Ti bond lengths are 2.95 Å. There are three shorter (2.62 Å) and two longer (2.73 Å) Ti–Ga bond lengths. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight Ti and six equivalent Ga atoms. Both Ti–Ti bond lengths are 2.73 Å. All Ti–Ga bond lengths are 2.95 Å. Ga is bonded in a 5-coordinate geometry to eleven Ti atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ti2Sn by Materials Project

Ti2Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six equivalent Ti and five equivalent Sn atoms to form a mixture of face and corner-sharing TiTi6Sn5 trigonal bipyramids. All Ti–Ti bond lengths are 3.09 Å. There are three shorter (2.74 Å) and two longer (2.82 Å) Ti–Sn bond lengths. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight Ti and six equivalent Sn atoms. Both Ti–Ti bond lengths are 2.82 Å. All Ti–Sn bond lengths are 3.09 Å. Sn is bonded in a 5-coordinate geometry to eleven Ti atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ti3Ag by Materials Project

AgTi3 is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight equivalent Ti and four equivalent Ag atoms to form distorted TiTi8Ag4 cuboctahedra that share corners with twelve equivalent TiTi8Ag4 cuboctahedra, edges with eight equivalent AgTi12 cuboctahedra, edges with sixteen equivalent TiTi8Ag4 cuboctahedra, faces with four equivalent AgTi12 cuboctahedra, and faces with fourteen TiTi8Ag4 cuboctahedra. All Ti–Ti bond lengths are 2.90 Å. All Ti–Ag bond lengths are 2.90 Å. In the second Ti site, Ti is bonded to eight Ti and four equivalent Ag atoms to form TiTi8Ag4 cuboctahedra that share corners with twelve equivalent TiTi8Ag4 cuboctahedra, edges with eight equivalent AgTi12 cuboctahedra, edges with sixteen TiTi8Ag4 cuboctahedra, faces with four equivalent AgTi12 cuboctahedra, and faces with fourteen TiTi8Ag4 cuboctahedra. All Ti–Ti bond lengths are 2.90 Å. All Ti–Ag bond lengths are 2.90 Å. Ag is bonded to twelve Ti atoms to form AgTi12 cuboctahedra that share corners with twelve equivalent AgTi12 cuboctahedra, edges with twenty-four TiTi8Ag4 cuboctahedra, faces with six equivalent AgTi12 cuboctahedra, and faces with twelve TiTi8Ag4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2CuS4 by Materials Project

CuTi2S4 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent TiS6 octahedra, corners with four CuS4 tetrahedra, edges with five TiS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.45 Å) and four longer (2.47 Å) Ti–S bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with twelve equivalent TiS6 octahedra and corners with six equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. All Ti–S bond lengths are 2.47 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Ti–S bond lengths are 2.44 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six TiS6 octahedra and edges with three equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are one shorter (2.24 Å) and three longer (2.27 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Cu–S bond lengths are 2.26 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.50+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.50+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti+3.50+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti+3.50+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6Ti4Al43 by Materials Project

Dy6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to one Dy, one Ti, and fifteen Al atoms. The Dy–Dy bond length is 3.51 Å. The Dy–Ti bond length is 3.52 Å. There are a spread of Dy–Al bond distances ranging from 3.08–3.49 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 10-coordinate geometry to two equivalent Dy and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.61–2.72 Å. In the second Ti site, Ti is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.71 Å) and six longer (2.85 Å) Ti–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.82–2.92 Å. In the second Al site, Al is bonded to three equivalent Dy and nine Al atoms to form a mixture of face and corner-sharing AlDy3Al9 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.74–2.84 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.13 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.99 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Dy, two Ti, and nine Al atoms. Both Al–Al bond lengths are 3.00 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Ti, and nine Al atoms. There are one shorter (2.89 Å) and two longer (3.06 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Bi by Materials Project

Ti2Bi crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to four equivalent Ti and five equivalent Bi atoms. All Ti–Ti bond lengths are 2.87 Å. There are one shorter (2.99 Å) and four longer (3.00 Å) Ti–Bi bond lengths. In the second Ti site, Ti is bonded to eight Ti and four equivalent Bi atoms to form a mixture of distorted face and corner-sharing TiTi8Bi4 cuboctahedra. All Ti–Ti bond lengths are 3.00 Å. All Ti–Bi bond lengths are 3.00 Å. Bi is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5(B6O13)2 by Materials Project

Ti5B12O26 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with ten BO4 tetrahedra and an edgeedge with one TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.13 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with twelve BO4 tetrahedra. There are two shorter (2.09 Å) and four longer (2.23 Å) Ti–O bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four TiO6 octahedra and corners with four BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–66°. There is one shorter (1.47 Å) and three longer (1.50 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five TiO6 octahedra and corners with three BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four TiO6 octahedra and corners with four BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of B–O bond distances ranging from 1.48–1.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti+3.20+ and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ti+3.20+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti+3.20+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ti+3.20+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Ti+3.20+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti+3.20+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Ti+3.20+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗