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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti5Sn3 by Materials Project

Ti5Sn3 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 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.76–2.97 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 2.72 Å. All Ti–Sn bond lengths are 2.84 Å. Sn is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6Sn5 by Materials Project

Ti6Sn5 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 in a 7-coordinate geometry to four equivalent Ti and seven Sn atoms. All Ti–Ti bond lengths are 3.12 Å. There are a spread of Ti–Sn bond distances ranging from 2.85–2.99 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to six Ti and six Sn atoms. Both Ti–Ti bond lengths are 2.86 Å. There are four shorter (2.83 Å) and two longer (3.04 Å) Ti–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Ti atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Ti atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Ti and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Sn by Materials Project

Ti3Sn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ti and four equivalent Sn atoms to form distorted TiTi8Sn4 cuboctahedra that share corners with four equivalent SnTi12 cuboctahedra, corners with fourteen equivalent TiTi8Sn4 cuboctahedra, edges with six equivalent SnTi12 cuboctahedra, edges with twelve equivalent TiTi8Sn4 cuboctahedra, faces with four equivalent SnTi12 cuboctahedra, and faces with sixteen equivalent TiTi8Sn4 cuboctahedra. There are six shorter (2.91 Å) and two longer (3.00 Å) Ti–Ti bond lengths. There are two shorter (2.94 Å) and two longer (2.96 Å) Ti–Sn bond lengths. Sn is bonded to twelve equivalent Ti atoms to form SnTi12 cuboctahedra that share corners with six equivalent SnTi12 cuboctahedra, corners with twelve equivalent TiTi8Sn4 cuboctahedra, edges with eighteen equivalent TiTi8Sn4 cuboctahedra, faces with eight equivalent SnTi12 cuboctahedra, and faces with twelve equivalent TiTi8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on Ti6Sn5 by Materials Project

Ti6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 7-coordinate geometry to four equivalent Ti and seven Sn atoms. All Ti–Ti bond lengths are 3.10 Å. There are a spread of Ti–Sn bond distances ranging from 2.86–2.99 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to four Ti and six Sn atoms. There are two shorter (3.07 Å) and two longer (3.16 Å) Ti–Ti bond lengths. There are a spread of Ti–Sn bond distances ranging from 2.84–2.97 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to six Ti and six Sn atoms. There are one shorter (2.68 Å) and one longer (3.05 Å) Ti–Ti bond lengths. There are four shorter (2.89 Å) and two longer (3.11 Å) Ti–Sn bond lengths. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to six Ti and six Sn atoms. Both Ti–Ti bond lengths are 2.87 Å. There are a spread of Ti–Sn bond distances ranging from 2.79–3.01 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to seven Ti atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Ti atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to six Ti and two equivalent Sn atoms. There are one shorter (2.82 Å) and one longer (2.92 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Sn by Materials Project

Ti3Sn 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 Sn atoms to form distorted TiTi8Sn4 cuboctahedra that share corners with twelve equivalent TiTi8Sn4 cuboctahedra, edges with eight equivalent SnTi12 cuboctahedra, edges with sixteen equivalent TiTi8Sn4 cuboctahedra, faces with four equivalent SnTi12 cuboctahedra, and faces with fourteen equivalent TiTi8Sn4 cuboctahedra. All Ti–Ti bond lengths are 2.95 Å. All Ti–Sn bond lengths are 2.95 Å. Sn is bonded to twelve equivalent Ti atoms to form SnTi12 cuboctahedra that share corners with twelve equivalent SnTi12 cuboctahedra, edges with twenty-four equivalent TiTi8Sn4 cuboctahedra, faces with six equivalent SnTi12 cuboctahedra, and faces with twelve equivalent TiTi8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Sn3 by Materials Project

Ti2Sn3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.80–3.12 Å. In the second Ti site, Ti is bonded in a 11-coordinate geometry to seven Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.86–2.99 Å. In the third Ti site, Ti is bonded in a 11-coordinate geometry to seven Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.85–2.99 Å. In the fourth Ti site, Ti is bonded in a 11-coordinate geometry to seven Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.86–3.01 Å. In the fifth Ti site, Ti is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.80–3.11 Å. In the sixth Ti site, Ti is bonded in a 11-coordinate geometry to seven Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.86–3.00 Å. In the seventh Ti site, Ti is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.80–3.12 Å. In the eighth Ti site, Ti is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.80–3.12 Å. There are twelve inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the third Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the sixth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the seventh Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the eighth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the ninth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the tenth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the eleventh Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the twelfth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSn3 by Materials Project

TiSn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to twelve equivalent Sn atoms to form TiSn12 cuboctahedra that share corners with six equivalent TiSn12 cuboctahedra, corners with twelve equivalent SnTi4Sn8 cuboctahedra, edges with eighteen equivalent SnTi4Sn8 cuboctahedra, faces with eight equivalent TiSn12 cuboctahedra, and faces with twelve equivalent SnTi4Sn8 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.27 Å) Ti–Sn bond lengths. Sn is bonded to four equivalent Ti and eight equivalent Sn atoms to form distorted SnTi4Sn8 cuboctahedra that share corners with four equivalent TiSn12 cuboctahedra, corners with fourteen equivalent SnTi4Sn8 cuboctahedra, edges with six equivalent TiSn12 cuboctahedra, edges with twelve equivalent SnTi4Sn8 cuboctahedra, faces with four equivalent TiSn12 cuboctahedra, and faces with sixteen equivalent SnTi4Sn8 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.06–3.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Sn by Materials Project

Ti3Sn 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 to four equivalent Ti and four equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing TiTi4Sn4 tetrahedra. All Ti–Ti bond lengths are 2.86 Å. All Ti–Sn bond lengths are 2.86 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight equivalent Ti and six equivalent Sn atoms. All Ti–Sn bond lengths are 3.31 Å. Sn is bonded in a distorted body-centered cubic geometry to fourteen Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Sn by Materials Project

Ti2Sn 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 distorted body-centered cubic geometry to four equivalent Ti and four equivalent Sn atoms. All Ti–Ti bond lengths are 2.82 Å. All Ti–Sn 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 Sn atoms. All Ti–Sn bond lengths are 3.25 Å. Sn is bonded in a 4-coordinate geometry to ten Ti atoms.

36 MATERIALS SCIENCE↗