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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti3In4 by Materials Project

Ti3In4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four Ti and eight In atoms to form a mixture of face, edge, and corner-sharing TiTi4In8 cuboctahedra. There are two shorter (2.91 Å) and two longer (2.99 Å) Ti–Ti bond lengths. There are four shorter (3.00 Å) and four longer (3.06 Å) Ti–In bond lengths. In the second Ti site, Ti is bonded in a 10-coordinate geometry to six Ti and four In atoms. Both Ti–Ti bond lengths are 2.99 Å. All Ti–In bond lengths are 2.94 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to five Ti and five In atoms. There are a spread of In–In bond distances ranging from 2.99–3.24 Å. In the second In site, In is bonded in a 10-coordinate geometry to five Ti and five In atoms. There are two shorter (3.00 Å) and two longer (3.06 Å) In–Ti bond lengths. There are a spread of In–In bond distances ranging from 2.99–3.24 Å. In the third In site, In is bonded in a 10-coordinate geometry to five Ti and five In atoms. There are two shorter (2.99 Å) and one longer (3.24 Å) In–In bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2In5 by Materials Project

Ti2In5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Ti and ten In atoms to form a mixture of corner, edge, and face-sharing TiTi2In10 cuboctahedra. Both Ti–Ti bond lengths are 3.14 Å. There are a spread of Ti–In bond distances ranging from 3.18–3.34 Å. In the second Ti site, Ti is bonded to two equivalent Ti and ten In atoms to form a mixture of corner, edge, and face-sharing TiTi2In10 cuboctahedra. Both Ti–Ti bond lengths are 3.14 Å. There are a spread of Ti–In bond distances ranging from 3.20–3.34 Å. In the third Ti site, Ti is bonded to two equivalent Ti and ten In atoms to form a mixture of corner, edge, and face-sharing TiTi2In10 cuboctahedra. Both Ti–Ti bond lengths are 3.14 Å. There are a spread of Ti–In bond distances ranging from 3.18–3.36 Å. In the fourth Ti site, Ti is bonded to two equivalent Ti and ten In atoms to form a mixture of corner, edge, and face-sharing TiTi2In10 cuboctahedra. Both Ti–Ti bond lengths are 3.14 Å. There are a spread of Ti–In bond distances ranging from 3.20–3.35 Å. There are ten inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to four Ti and five In atoms. There are a spread of In–In bond distances ranging from 3.14–3.35 Å. In the second In site, In is bonded in a 9-coordinate geometry to four Ti and five In atoms. There are a spread of In–In bond distances ranging from 3.14–3.36 Å. In the third In site, In is bonded in a 9-coordinate geometry to four Ti and five In atoms. There are a spread of In–In bond distances ranging from 3.14–3.35 Å. In the fourth In site, In is bonded in a 9-coordinate geometry to four Ti and five In atoms. There are a spread of In–In bond distances ranging from 3.14–3.34 Å. In the fifth In site, In is bonded in a 10-coordinate geometry to four Ti and six In atoms. There are a spread of In–In bond distances ranging from 3.14–3.29 Å. In the sixth In site, In is bonded in a 9-coordinate geometry to four Ti and five In atoms. There are two shorter (3.14 Å) and one longer (3.35 Å) In–In bond lengths. In the seventh In site, In is bonded in a 9-coordinate geometry to four Ti and five In atoms. There are a spread of In–In bond distances ranging from 3.14–3.34 Å. In the eighth In site, In is bonded in a 9-coordinate geometry to four Ti and five In atoms. There are two shorter (3.14 Å) and one longer (3.28 Å) In–In bond lengths. In the ninth In site, In is bonded in a 9-coordinate geometry to four Ti and five In atoms. Both In–In bond lengths are 3.14 Å. In the tenth In site, In is bonded in a 10-coordinate geometry to four Ti and six In atoms. Both In–In bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3In by Materials Project

Ti3In is beta Cu3Ti-like structured and 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 eight equivalent Ti and four equivalent In atoms to form TiTi8In4 cuboctahedra that share corners with four equivalent InTi12 cuboctahedra, corners with fourteen equivalent TiTi8In4 cuboctahedra, edges with six equivalent InTi12 cuboctahedra, edges with twelve equivalent TiTi8In4 cuboctahedra, faces with four equivalent InTi12 cuboctahedra, and faces with sixteen TiTi8In4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.92–3.01 Å. All Ti–In bond lengths are 2.96 Å. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent In atoms to form TiTi8In4 cuboctahedra that share corners with four equivalent InTi12 cuboctahedra, corners with fourteen TiTi8In4 cuboctahedra, edges with six equivalent InTi12 cuboctahedra, edges with twelve equivalent TiTi8In4 cuboctahedra, faces with four equivalent InTi12 cuboctahedra, and faces with sixteen TiTi8In4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.92–3.01 Å. All Ti–In bond lengths are 2.96 Å. In is bonded to twelve Ti atoms to form InTi12 cuboctahedra that share corners with six equivalent InTi12 cuboctahedra, corners with twelve TiTi8In4 cuboctahedra, edges with eighteen TiTi8In4 cuboctahedra, faces with eight equivalent InTi12 cuboctahedra, and faces with twelve TiTi8In4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3In by Materials Project

Ti3In is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent In atoms. All Ti–Ti bond lengths are 2.88 Å. All Ti–In bond lengths are 2.88 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight equivalent Ti and six equivalent In atoms. All Ti–In bond lengths are 3.32 Å. In is bonded in a distorted body-centered cubic geometry to fourteen Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2In by Materials Project

Ti2In is half-Heusler-derived structured and 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 body-centered cubic geometry to four equivalent Ti and four equivalent In atoms. All Ti–Ti bond lengths are 2.82 Å. All Ti–In bond lengths are 2.82 Å. In the second Ti site, Ti is bonded in a distorted q6 geometry to four equivalent Ti and six equivalent In atoms. All Ti–In bond lengths are 3.26 Å. In is bonded in a 4-coordinate geometry to ten Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3In by Materials Project

Ti3In is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ti and four equivalent In atoms to form TiTi8In4 cuboctahedra that share corners with twelve equivalent TiTi8In4 cuboctahedra, edges with eight equivalent InTi12 cuboctahedra, edges with sixteen equivalent TiTi8In4 cuboctahedra, faces with four equivalent InTi12 cuboctahedra, and faces with fourteen equivalent TiTi8In4 cuboctahedra. All Ti–Ti bond lengths are 2.95 Å. All Ti–In bond lengths are 2.95 Å. In is bonded to twelve equivalent Ti atoms to form InTi12 cuboctahedra that share corners with twelve equivalent InTi12 cuboctahedra, edges with twenty-four equivalent TiTi8In4 cuboctahedra, faces with six equivalent InTi12 cuboctahedra, and faces with twelve equivalent TiTi8In4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8In5 by Materials Project

Ti8In5 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to three Ti and six In atoms. There are a spread of Ti–Ti bond distances ranging from 2.69–3.11 Å. There are a spread of Ti–In bond distances ranging from 2.90–3.02 Å. In the second Ti site, Ti is bonded in a 9-coordinate geometry to one Ti and eight In atoms. The Ti–Ti bond length is 2.80 Å. There are a spread of Ti–In bond distances ranging from 2.92–3.16 Å. In the third Ti site, Ti is bonded in a 2-coordinate geometry to nine Ti and four equivalent In atoms. There are a spread of Ti–Ti bond distances ranging from 2.86–3.06 Å. All Ti–In bond lengths are 3.15 Å. In the fourth Ti site, Ti is bonded in a distorted q6 geometry to nine Ti and three equivalent In atoms. There are three shorter (2.74 Å) and three longer (2.88 Å) Ti–Ti bond lengths. All Ti–In bond lengths are 3.10 Å. In the fifth Ti site, Ti is bonded in a 3-coordinate geometry to nine Ti and four In atoms. There are three shorter (2.78 Å) and one longer (3.11 Å) Ti–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to ten Ti and one In atom. The In–In bond length is 3.18 Å. In the second In site, In is bonded in a 12-coordinate geometry to six Ti and six In atoms. All In–In bond lengths are 3.10 Å. In the third In site, In is bonded in a 10-coordinate geometry to seven Ti and three equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiIn by Materials Project

TiIn is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to four equivalent Ti and eight equivalent In atoms to form TiTi4In8 cuboctahedra that share corners with twelve equivalent TiTi4In8 cuboctahedra, edges with eight equivalent TiTi4In8 cuboctahedra, edges with sixteen equivalent InTi8In4 cuboctahedra, faces with eight equivalent InTi8In4 cuboctahedra, and faces with ten equivalent TiTi4In8 cuboctahedra. All Ti–Ti bond lengths are 3.01 Å. All Ti–In bond lengths are 3.01 Å. In is bonded to eight equivalent Ti and four equivalent In atoms to form InTi8In4 cuboctahedra that share corners with twelve equivalent InTi8In4 cuboctahedra, edges with eight equivalent InTi8In4 cuboctahedra, edges with sixteen equivalent TiTi4In8 cuboctahedra, faces with eight equivalent TiTi4In8 cuboctahedra, and faces with ten equivalent InTi8In4 cuboctahedra. All In–In bond lengths are 3.01 Å.

36 MATERIALS SCIENCE↗