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DOE OSTI2020

Materials Data on Ho(TiGa2)2 by Materials Project

Ho(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.89 Å) and eight longer (3.32 Å) Ho–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.73 Å. All Ti–Ga bond lengths are 2.80 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. There are two shorter (2.67 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. There are two shorter (2.67 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.91 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.91 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.67 Å. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.67 Å. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. In the eighth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5MnSn3 by Materials Project

Ti5MnSn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Mn and five equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing TiMn2Sn5 pentagonal bipyramids. Both Ti–Mn bond lengths are 2.45 Å. There are a spread of Ti–Sn bond distances ranging from 2.85–3.01 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Sn atoms. Both Ti–Ti bond lengths are 2.74 Å. All Ti–Sn bond lengths are 2.88 Å. Mn is bonded to six equivalent Ti atoms to form distorted face-sharing MnTi6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5AgSn3 by Materials Project

Ti5AgSn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 7-coordinate geometry to two equivalent Ag and five equivalent Sn atoms. Both Ti–Ag bond lengths are 2.79 Å. There are a spread of Ti–Sn bond distances ranging from 2.78–2.90 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Sn atoms. Both Ti–Ti bond lengths are 2.82 Å. All Ti–Sn bond lengths are 2.97 Å. Ag is bonded in a 6-coordinate geometry to six equivalent Ti atoms. Sn is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Ti12Bi13O48 by Materials Project

Nd3Ti12Bi13O48 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.92 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.64 Å. In the third Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.59 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.38 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.40 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.41 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.38 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ti–O bond distances ranging from 1.86–2.10 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ti–O bond distances ranging from 1.87–2.08 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ti–O bond distances ranging from 1.86–2.08 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ti–O bond distances ranging from 1.85–2.10 Å. In the ninth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.38 Å. In the tenth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.37 Å. In the eleventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.38 Å. In the twelfth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.38 Å. There are thirteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.67 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.66 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.68 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.67 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.74 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.73 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.74 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.74 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.91 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.90 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.92 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.83 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.47 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the thirty-eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the thirty-ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fortieth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the forty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the forty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the forty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the forty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTi2O6 by Materials Project

CaTi2O6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Ca–O bond distances ranging from 2.34–2.41 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the third O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Ti atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the sixth O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3AlNi12 by Materials Project

Ti3Ni12Al is Uranium Silicide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with six equivalent AlNi12 cuboctahedra, edges with twenty-four NiTi2Al2Ni8 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTi4Ni8 cuboctahedra. All Ti–Ni bond lengths are 2.54 Å. In the second Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi3AlNi8 cuboctahedra, edges with eighteen NiTi2Al2Ni8 cuboctahedra, faces with three equivalent AlNi12 cuboctahedra, faces with five TiNi12 cuboctahedra, and faces with twelve NiTi2Al2Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.54–2.57 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ti, eight Ni, and two equivalent Al atoms to form distorted NiTi2Al2Ni8 cuboctahedra that share corners with twelve NiTi2Al2Ni8 cuboctahedra, edges with two equivalent AlNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi2Al2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTi2Al2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.61 Å. Both Ni–Al bond lengths are 2.54 Å. In the second Ni site, Ni is bonded to two equivalent Ti, eight Ni, and two equivalent Al atoms to form distorted NiTi2Al2Ni8 cuboctahedra that share corners with twelve NiTi4Ni8 cuboctahedra, edges with two equivalent AlNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi2Al2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTi2Al2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.61 Å. Both Ni–Al bond lengths are 2.54 Å. In the third Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi2Al2Ni8 cuboctahedra, edges with two equivalent AlNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi2Al2Ni8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.62 Å. In the fourth Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi4Ni8 cuboctahedra, edges with two equivalent AlNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi2Al2Ni8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. In the fifth Ni site, Ni is bonded to three Ti, eight Ni, and one Al atom to form NiTi3AlNi8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTi3AlNi8 cuboctahedra, edges with two equivalent AlNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi2Al2Ni8 cuboctahedra, a faceface with one AlNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi2Al2Ni8 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.54 Å) Ni–Ni bond lengths. The Ni–Al bond length is 2.53 Å. In the sixth Ni site, Ni is bonded to three Ti, eight Ni, and one Al atom to form NiTi3AlNi8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTi3AlNi8 cuboctahedra, edges with two equivalent AlNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi2Al2Ni8 cuboctahedra, a faceface with one AlNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi2Al2Ni8 cuboctahedra. The Ni–Ni bond length is 2.52 Å. The Ni–Al bond length is 2.53 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with six equivalent AlNi12 cuboctahedra, edges with twenty-four NiTi2Al2Ni8 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTi2Al2Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Nb by Materials Project

Ti3Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to twelve Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.82–3.24 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to seven Ti and three equivalent Nb atoms. All Ti–Ti bond lengths are 2.90 Å. There are two shorter (2.84 Å) and one longer (3.01 Å) Ti–Nb bond lengths. Nb is bonded in a 12-coordinate geometry to six equivalent Ti and four equivalent Nb atoms. All Nb–Nb bond lengths are 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi3 by Materials Project

MgTi3 is beta-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ti atoms to form MgMg2Ti10 cuboctahedra that share corners with four equivalent TiMg4Ti8 cuboctahedra, corners with fourteen equivalent MgMg2Ti10 cuboctahedra, edges with two equivalent MgMg2Ti10 cuboctahedra, edges with sixteen TiMg4Ti8 cuboctahedra, faces with two equivalent MgMg2Ti10 cuboctahedra, and faces with eighteen TiMg4Ti8 cuboctahedra. Both Mg–Mg bond lengths are 2.88 Å. There are a spread of Mg–Ti bond distances ranging from 2.92–3.03 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with four equivalent MgMg2Ti10 cuboctahedra, corners with fourteen equivalent TiMg4Ti8 cuboctahedra, edges with four equivalent MgMg2Ti10 cuboctahedra, edges with fourteen TiMg4Ti8 cuboctahedra, faces with six equivalent MgMg2Ti10 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.88–3.01 Å. In the second Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form TiMg3Ti9 cuboctahedra that share corners with eighteen equivalent TiMg3Ti9 cuboctahedra, edges with six equivalent MgMg2Ti10 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with six equivalent MgMg2Ti10 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are two shorter (2.88 Å) and four longer (2.97 Å) Ti–Ti bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5CuSn3 by Materials Project

CuSn3Ti5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Cu and five equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing TiCu2Sn5 pentagonal bipyramids. Both Ti–Cu bond lengths are 2.62 Å. There are a spread of Ti–Sn bond distances ranging from 2.80–2.92 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Sn atoms. Both Ti–Ti bond lengths are 2.77 Å. All Ti–Sn bond lengths are 2.91 Å. Cu is bonded to six equivalent Ti atoms to form distorted face-sharing CuTi6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Se by Materials Project

Ti3Se crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Ti and three equivalent Se atoms. All Ti–Ti bond lengths are 2.85 Å. All Ti–Se bond lengths are 2.58 Å. In the second Ti site, Ti is bonded to twelve Ti atoms to form TiTi12 cuboctahedra that share corners with six equivalent TiTi12 cuboctahedra, corners with six equivalent SeTi6 pentagonal pyramids, edges with six equivalent TiTi12 cuboctahedra, edges with six equivalent SeTi6 pentagonal pyramids, and faces with six equivalent TiTi12 cuboctahedra. All Ti–Ti bond lengths are 3.20 Å. Se is bonded to six equivalent Ti atoms to form distorted SeTi6 pentagonal pyramids that share corners with six equivalent TiTi12 cuboctahedra, edges with six equivalent TiTi12 cuboctahedra, and edges with six equivalent SeTi6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5FeSn3 by Materials Project

Ti5FeSn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Fe and five equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing TiFe2Sn5 pentagonal bipyramids. Both Ti–Fe bond lengths are 2.42 Å. There are a spread of Ti–Sn bond distances ranging from 2.88–3.03 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Sn atoms. Both Ti–Ti bond lengths are 2.74 Å. All Ti–Sn bond lengths are 2.88 Å. Fe is bonded to six equivalent Ti atoms to form face-sharing FeTi6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Ti4 by Materials Project

Mg3Ti4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve TiMg9Ti3 cuboctahedra, edges with six equivalent MgMg4Ti8 cuboctahedra, edges with twelve TiMg9Ti3 cuboctahedra, faces with ten equivalent MgMg4Ti8 cuboctahedra, and faces with ten TiMg9Ti3 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.98–3.11 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to nine equivalent Mg and three equivalent Ti atoms to form distorted TiMg9Ti3 cuboctahedra that share corners with nine equivalent MgMg4Ti8 cuboctahedra, corners with nine equivalent TiMg5Ti7 cuboctahedra, edges with three equivalent MgMg4Ti8 cuboctahedra, edges with fifteen TiMg9Ti3 cuboctahedra, faces with nine equivalent MgMg4Ti8 cuboctahedra, and faces with eleven TiMg9Ti3 cuboctahedra. All Ti–Ti bond lengths are 3.09 Å. In the second Ti site, Ti is bonded to five equivalent 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 seven TiMg9Ti3 cuboctahedra, edges with eleven equivalent MgMg4Ti8 cuboctahedra, faces with seven equivalent MgMg4Ti8 cuboctahedra, and faces with thirteen TiMg9Ti3 cuboctahedra. There are two shorter (2.86 Å) and four longer (2.95 Å) Ti–Ti bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2AlGe3 by Materials Project

Ti2AlGe3 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Amm2 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 two equivalent Al and eight Ge atoms. Both Ti–Al bond lengths are 2.81 Å. There are a spread of Ti–Ge bond distances ranging from 2.65–2.97 Å. In the second Ti site, Ti is bonded in a 10-coordinate geometry to two equivalent Al and eight Ge atoms. Both Ti–Al bond lengths are 2.83 Å. There are a spread of Ti–Ge bond distances ranging from 2.66–2.98 Å. Al is bonded in a distorted rectangular see-saw-like geometry to four Ti and four equivalent Ge atoms. All Al–Ge bond lengths are 2.62 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Ti and four equivalent Al atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to six Ti and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.63 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six Ti and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi5 by Materials Project

MgTi5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Ti atoms to form MgTi12 cuboctahedra that share corners with eighteen equivalent TiMg3Ti9 cuboctahedra, edges with six equivalent MgTi12 cuboctahedra, edges with twelve equivalent TiMg2Ti10 cuboctahedra, faces with two equivalent MgTi12 cuboctahedra, and faces with eighteen TiMg2Ti10 cuboctahedra. There are six shorter (2.91 Å) and six longer (2.95 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 eighteen equivalent TiMg2Ti10 cuboctahedra, edges with four equivalent MgTi12 cuboctahedra, edges with fourteen TiMg2Ti10 cuboctahedra, faces with four equivalent MgTi12 cuboctahedra, and faces with sixteen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.92–2.96 Å. In the second Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form TiMg3Ti9 cuboctahedra that share corners with nine equivalent MgTi12 cuboctahedra, corners with nine equivalent TiMg3Ti9 cuboctahedra, edges with eighteen TiMg2Ti10 cuboctahedra, faces with three equivalent MgTi12 cuboctahedra, and faces with seventeen TiMg2Ti10 cuboctahedra. All Ti–Ti bond lengths are 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4CuAg by Materials Project

Ti4AgCu 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 Ti and four equivalent Ag atoms to form distorted TiTi8Ag4 cuboctahedra that share corners with eight equivalent TiTi8Ag4 cuboctahedra, edges with four equivalent TiTi8Ag4 cuboctahedra, edges with eight equivalent AgTi8Ag4 cuboctahedra, faces with four equivalent AgTi8Ag4 cuboctahedra, and faces with nine equivalent TiTi8Ag4 cuboctahedra. There are four shorter (2.80 Å) and four longer (2.95 Å) Ti–Ti bond lengths. All Ti–Ag bond lengths are 2.92 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Ti and four equivalent Cu atoms. All Ti–Cu bond lengths are 2.71 Å. Ag is bonded to eight equivalent Ti and four equivalent Ag atoms to form distorted AgTi8Ag4 cuboctahedra that share corners with four equivalent AgTi8Ag4 cuboctahedra, edges with sixteen equivalent TiTi8Ag4 cuboctahedra, faces with eight equivalent TiTi8Ag4 cuboctahedra, and faces with eight equivalent AgTi8Ag4 cuboctahedra. All Ag–Ag bond lengths are 2.95 Å. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4V by Materials Project

Ti4V crystallizes in the orthorhombic Fmmm 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 two equivalent Ti and two equivalent V atoms. Both Ti–Ti bond lengths are 2.93 Å. Both Ti–V bond lengths are 2.61 Å. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ti atoms. There are four shorter (2.77 Å) and two longer (2.80 Å) Ti–Ti bond lengths. V is bonded in a 12-coordinate geometry to four equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTi2O6 by Materials Project

CaTi2O6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Ca–O bond distances ranging from 2.34–2.41 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the sixth O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗