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DOE OSTI2020

Materials Data on Nd6Ti4Al43 by Materials Project

Nd6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to one Nd, one Ti, and fifteen Al atoms. The Nd–Nd bond length is 3.52 Å. The Nd–Ti bond length is 3.55 Å. There are a spread of Nd–Al bond distances ranging from 3.13–3.53 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share edges with six equivalent AlTi2Al10 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.86 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Nd and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.62–2.73 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Nd, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.02 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.00 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to four equivalent Nd and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.83–3.18 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.06 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Nd, one Ti, and seven Al atoms. There are two shorter (2.84 Å) and one longer (2.92 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ti and ten Al atoms to form distorted AlTi2Al10 cuboctahedra that share corners with four equivalent AlNd3Al9 cuboctahedra, edges with two equivalent TiAl12 cuboctahedra, and faces with two equivalent AlTi2Al10 cuboctahedra. Both Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded to three equivalent Nd and nine Al atoms to form AlNd3Al9 cuboctahedra that share corners with six AlTi2Al10 cuboctahedra and faces with two equivalent AlNd3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Co3Sn2 by Materials Project

Ti2Co3Sn2 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 7-coordinate geometry to seven Co and six Sn atoms. There are a spread of Ti–Co bond distances ranging from 2.56–2.63 Å. There are three shorter (2.99 Å) and three longer (3.11 Å) Ti–Sn bond lengths. In the second Ti site, Ti is bonded in a 11-coordinate geometry to five Co and six Sn atoms. There are a spread of Ti–Co bond distances ranging from 2.57–2.65 Å. There are three shorter (2.92 Å) and three longer (2.97 Å) Ti–Sn bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted body-centered cubic geometry to four Ti and four Sn atoms. There are one shorter (2.63 Å) and three longer (2.64 Å) Co–Sn bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to four Ti and four Sn atoms. There are three shorter (2.55 Å) and one longer (2.58 Å) Co–Sn bond lengths. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to four Ti and four Sn atoms. All Co–Sn bond lengths are 2.64 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ti and seven Co atoms. In the second Sn site, Sn is bonded in a 11-coordinate geometry to six Ti and five Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti7O15 by Materials Project

Na2Ti7O15 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.46 Å) and two longer (2.48 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.58–3.01 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.52 Å) and two longer (2.66 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–3.03 Å. There are fourteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.75–2.30 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ti–O bond distances ranging from 1.79–2.27 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–28°. There are a spread of Ti–O bond distances ranging from 1.83–2.22 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the fifth 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 1.75–2.38 Å. In the sixth 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 1.76–2.31 Å. In the seventh 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 1.75–2.33 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–31°. There are a spread of Ti–O bond distances ranging from 1.80–2.25 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ti–O bond distances ranging from 1.78–2.27 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ti–O bond distances ranging from 1.79–2.26 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.83–2.28 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–31°. There are a spread of Ti–O bond distances ranging from 1.83–2.24 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–27°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Na1+ and two Ti4+ atoms to form distorted ONa2Ti2 tetrahedra that share corners with two equivalent ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and an edgeedge with one OTi4 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Na1+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and edges with two equivalent OTi4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the twentieth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent ONa2Ti2 tetrahedra, corners with four OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and edges with four OTi4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent ONa2Ti2 tetrahedra, corners with four OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and edges with four OTi4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent Na1+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded to two equivalent Na1+ and two Ti4+ atoms to form ONa2Ti2 tetrahedra that share corners with four ONa2Ti2 tetrahedra, corners with six OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and an edgeedge with one OTi4 trigonal pyramid. In the thirtieth O2- site, O2- is bonded to two equivalent Na1+ and two Ti4+ atoms to form ONa2Ti2 tetrahedra that share corners with four ONa2Ti2 tetrahedra, corners with six OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and an edgeedge with one OTi4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLa2TaTi2O12 by Materials Project

NaLa2Ti2TaO12 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one NaLa2Ti2TaO12 sheet oriented in the (0, 0, 1) direction. Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.78 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.47–3.15 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.64–2.80 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 four equivalent TiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ti–O bond distances ranging from 1.90–1.99 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.46 Å. Ta is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ta–O bond distances ranging from 1.76–2.41 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ta atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Na and one Ti atom. In the third O site, O is bonded to four equivalent La, one Ti, and one Ta atom to form a mixture of distorted edge and corner-sharing OLa4TaTi octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the fourth O site, O is bonded in a distorted single-bond geometry to four equivalent La and two Ti atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent La and two equivalent Ta atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent La and two equivalent Ta atoms. In the seventh O site, O is bonded to two equivalent La and two equivalent Ti atoms to form a mixture of distorted edge and corner-sharing OLa2Ti2 tetrahedra. In the eighth O site, O is bonded to two equivalent La and two equivalent Ti atoms to form a mixture of distorted edge and corner-sharing OLa2Ti2 trigonal pyramids. In the ninth O site, O is bonded in a T-shaped geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na and one O atom. In the eleventh O site, O is bonded in a distorted linear geometry to four La and two equivalent Ti atoms. In the twelfth O site, O is bonded in a distorted linear geometry to four La and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Ti by Materials Project

Mg5Ti crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with six equivalent TiMg10Ti2 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with three equivalent TiMg10Ti2 cuboctahedra, and faces with seventeen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.22 Å. Both Mg–Ti bond lengths are 3.07 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with two equivalent TiMg10Ti2 cuboctahedra, edges with sixteen MgMg10Ti2 cuboctahedra, faces with five equivalent TiMg10Ti2 cuboctahedra, and faces with fifteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.13 Å. There are two shorter (3.12 Å) and one longer (3.15 Å) Mg–Ti bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with three equivalent TiMg10Ti2 cuboctahedra, edges with fifteen MgMg10Ti2 cuboctahedra, faces with three equivalent TiMg10Ti2 cuboctahedra, and faces with seventeen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.22 Å. Both Mg–Ti bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Ti atom to form distorted MgMg11Ti cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with four equivalent TiMg10Ti2 cuboctahedra, edges with fourteen MgMg10Ti2 cuboctahedra, faces with four equivalent TiMg10Ti2 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. There are two shorter (3.10 Å) and two longer (3.18 Å) Mg–Mg bond lengths. The Mg–Ti bond length is 3.07 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with three equivalent TiMg10Ti2 cuboctahedra, edges with fifteen MgMg10Ti2 cuboctahedra, faces with three equivalent TiMg10Ti2 cuboctahedra, and faces with seventeen MgMg10Ti2 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. Both Mg–Ti bond lengths are 3.11 Å. Ti is bonded to ten Mg and two equivalent Ti atoms to form TiMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with two equivalent TiMg10Ti2 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. Both Ti–Ti bond lengths are 3.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5Nb5Ge6 by Materials Project

Ti5Nb5Ge6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.58–2.84 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.59–2.84 Å. In the third Ti site, Ti is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.59–2.86 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.72–2.75 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.63–2.84 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Ti and five Nb atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Ti and five Nb atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to three Ti and six Nb atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2MnGa by Materials Project

Ti2MnGa crystallizes in the cubic F-43m 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 four equivalent Ti and four equivalent Ga atoms. All Ti–Ti bond lengths are 2.70 Å. All Ti–Ga bond lengths are 2.70 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Ti, four equivalent Mn, and six equivalent Ga atoms. All Ti–Mn bond lengths are 2.70 Å. All Ti–Ga bond lengths are 3.11 Å. Mn is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Ga atoms. All Mn–Ga bond lengths are 2.70 Å. Ga is bonded in a distorted body-centered cubic geometry to ten Ti and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Fe2P3 by Materials Project

Ti4Fe2P3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.47 Å) and four longer (2.57 Å) Ti–P bond lengths. In the second Ti site, Ti is bonded in a 7-coordinate geometry to two equivalent Fe and five P atoms. Both Ti–Fe bond lengths are 2.70 Å. There are a spread of Ti–P bond distances ranging from 2.53–2.68 Å. In the third Ti site, Ti is bonded in a 4-coordinate geometry to four P atoms. There are two shorter (2.42 Å) and two longer (2.49 Å) Ti–P bond lengths. Fe is bonded in a 4-coordinate geometry to two equivalent Ti and four P atoms. There are a spread of Fe–P bond distances ranging from 2.27–2.39 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to seven Ti and two equivalent Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to five Ti and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Sn by Materials Project

Ti3Sn is beta Cu3Ti-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted see-saw-like geometry to eight equivalent Ti and four equivalent Sn atoms. There are a spread of Ti–Ti bond distances ranging from 2.96–3.02 Å. All Ti–Sn bond lengths are 2.88 Å. In the second Ti site, Ti is bonded to eight Ti and four equivalent Sn atoms to form distorted TiTi8Sn4 cuboctahedra that share corners with four equivalent SnTi12 cuboctahedra, corners with ten equivalent TiTi8Sn4 cuboctahedra, edges with six equivalent TiTi8Sn4 cuboctahedra, edges with six equivalent SnTi12 cuboctahedra, faces with four equivalent SnTi12 cuboctahedra, and faces with twelve equivalent TiTi8Sn4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.78–2.98 Å. There are a spread of Ti–Sn bond distances ranging from 2.94–3.07 Å. Sn is bonded to twelve Ti atoms to form SnTi12 cuboctahedra that share corners with six equivalent SnTi12 cuboctahedra, corners with eight equivalent TiTi8Sn4 cuboctahedra, edges with twelve equivalent TiTi8Sn4 cuboctahedra, faces with eight equivalent TiTi8Sn4 cuboctahedra, and faces with eight equivalent SnTi12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Fe by Materials Project

Ti2Fe crystallizes in the cubic Fd-3m 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 six equivalent Ti and six equivalent Fe atoms. All Ti–Ti bond lengths are 2.87 Å. All Ti–Fe bond lengths are 2.46 Å. In the second Ti site, Ti is bonded in a 2-coordinate geometry to ten Ti and four equivalent Fe atoms. There are four shorter (2.96 Å) and four longer (3.01 Å) Ti–Ti bond lengths. There are two shorter (2.59 Å) and two longer (2.86 Å) Ti–Fe bond lengths. Fe is bonded in a 12-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6P2O by Materials Project

Ti6P2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted single-bond geometry to three equivalent P and one O atom. There are two shorter (2.53 Å) and one longer (2.99 Å) Ti–P bond lengths. The Ti–O bond length is 2.09 Å. In the second Ti site, Ti is bonded in a 2-coordinate geometry to three equivalent P and two equivalent O atoms. There are two shorter (2.52 Å) and one longer (2.60 Å) Ti–P bond lengths. Both Ti–O bond lengths are 2.16 Å. In the third Ti site, Ti is bonded in a distorted trigonal non-coplanar geometry to three equivalent P atoms. There are two shorter (2.48 Å) and one longer (2.57 Å) Ti–P bond lengths. P is bonded in a 9-coordinate geometry to nine Ti atoms. O is bonded to six Ti atoms to form edge-sharing OTi6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6Ti4Al43 by Materials Project

Lu6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to one Lu, one Ti, and fifteen Al atoms. The Lu–Lu bond length is 3.47 Å. The Lu–Ti bond length is 3.47 Å. There are a spread of Lu–Al bond distances ranging from 3.07–3.46 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share edges with six equivalent AlTi2Al10 cuboctahedra. There are six shorter (2.68 Å) and six longer (2.86 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded in a 10-coordinate geometry to two equivalent Lu and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.61–2.72 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Lu, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.01 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.00 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Lu and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.08 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.04 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Lu, one Ti, and seven Al atoms. There are two shorter (2.82 Å) and one longer (2.85 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ti and ten Al atoms to form distorted AlTi2Al10 cuboctahedra that share corners with four equivalent AlLu3Al9 cuboctahedra, edges with two equivalent TiAl12 cuboctahedra, and faces with two equivalent AlTi2Al10 cuboctahedra. Both Al–Al bond lengths are 2.81 Å. In the seventh Al site, Al is bonded to three equivalent Lu and nine Al atoms to form AlLu3Al9 cuboctahedra that share corners with six AlTi2Al10 cuboctahedra and faces with two equivalent AlLu3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5CN4 by Materials Project

Ti5CN4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ti–N bond lengths are 2.13 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–N bond lengths are 2.14 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing TiC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ti–C bond lengths are 2.13 Å. All Ti–N bond lengths are 2.16 Å. C4- is bonded to six equivalent Ti+3.20+ atoms to form CTi6 octahedra that share corners with six equivalent NTi6 octahedra, edges with six equivalent CTi6 octahedra, and edges with six equivalent NTi6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ti+3.20+ atoms to form NTi6 octahedra that share corners with three equivalent CTi6 octahedra, corners with three equivalent NTi6 octahedra, edges with three equivalent CTi6 octahedra, and edges with nine NTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second N3- site, N3- is bonded to six Ti+3.20+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6Ti4Al43 by Materials Project

Al43Ti4Ho6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one Ti, and fifteen Al atoms. The Ho–Ho bond length is 3.49 Å. The Ho–Ti bond length is 3.50 Å. There are a spread of Ho–Al bond distances ranging from 3.08–3.47 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.70 Å) and six longer (2.87 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded in a 10-coordinate geometry to two equivalent Ho and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.61–2.72 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Ho, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.03 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.01 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.11 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.04 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, one Ti, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.86 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. Both Al–Al bond lengths are 2.81 Å. In the seventh Al site, Al is bonded to three equivalent Ho and nine Al atoms to form a mixture of corner and face-sharing AlHo3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti10CrSb5 by Materials Project

Ti10CrSb5 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Ti and four equivalent Sb atoms. Both Ti–Ti bond lengths are 2.63 Å. All Ti–Sb bond lengths are 2.76 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to one Cr and five Sb atoms. The Ti–Cr bond length is 2.70 Å. There are a spread of Ti–Sb bond distances ranging from 2.78–3.13 Å. Cr is bonded in a distorted q6 geometry to eight equivalent Ti and two equivalent Sb atoms. Both Cr–Sb bond lengths are 2.63 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to ten Ti atoms. In the second Sb site, Sb is bonded in a distorted q6 geometry to eight equivalent Ti and two equivalent Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm6Ti4Al43 by Materials Project

Tm6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one Ti, and fifteen Al atoms. The Tm–Tm bond length is 3.49 Å. The Tm–Ti bond length is 3.47 Å. There are a spread of Tm–Al bond distances ranging from 3.07–3.46 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share edges with six equivalent AlTi2Al10 cuboctahedra. There are six shorter (2.69 Å) and six longer (2.86 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.61–2.72 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tm, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.01 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.00 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.09 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.03 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Ti, and seven Al atoms. There are two shorter (2.82 Å) and one longer (2.87 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ti and ten Al atoms to form distorted AlTi2Al10 cuboctahedra that share corners with four equivalent AlTm3Al9 cuboctahedra, edges with two equivalent TiAl12 cuboctahedra, and faces with two equivalent AlTi2Al10 cuboctahedra. Both Al–Al bond lengths are 2.81 Å. In the seventh Al site, Al is bonded to three equivalent Tm and nine Al atoms to form AlTm3Al9 cuboctahedra that share corners with six AlTi2Al10 cuboctahedra and faces with two equivalent AlTm3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3S4 by Materials Project

Ti3S4 is MAX Phase-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Ti3S4 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.42 Å) and three longer (2.54 Å) Ti–S bond lengths. In the second Ti+2.67+ site, Ti+2.67+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–46°. There are three shorter (2.38 Å) and three longer (2.58 Å) Ti–S bond lengths. In the third Ti+2.67+ site, Ti+2.67+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.43 Å) and three longer (2.46 Å) Ti–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six Ti+2.67+ atoms to form a mixture of distorted edge and corner-sharing STi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 6°. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+2.67+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+2.67+ atoms. In the fourth S2- site, S2- is bonded to six Ti+2.67+ atoms to form a mixture of edge and corner-sharing STi6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4AlGe7 by Materials Project

Ti4AlGe7 is Zirconium Disilicide-derived structured and crystallizes in the tetragonal I-4m2 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 2.82 Å. There are a spread of Ti–Ge bond distances ranging from 2.65–2.95 Å. In the second Ti site, Ti is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.68–3.06 Å. Al is bonded in a distorted square co-planar geometry to four equivalent Ti and four equivalent Ge atoms. All Al–Ge bond lengths are 2.62 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to six Ti and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to six Ti and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.62 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent Al atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent Ge atoms.

36 MATERIALS SCIENCE↗