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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti6Ge5 by Materials Project

Ti6Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to seven Ge atoms to form a mixture of distorted edge, face, and corner-sharing TiGe7 pentagonal bipyramids. There are a spread of Ti–Ge bond distances ranging from 2.63–2.95 Å. In the second Ti site, Ti is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.50–2.86 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.59–2.74 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to eight Ti and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the third Ge site, Ge is bonded in a 7-coordinate geometry to seven Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiGe2 by Materials Project

TiGe2 is Titanium Disilicide structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ti is bonded in a 10-coordinate geometry to ten equivalent Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.65–2.93 Å. Ge is bonded in a 10-coordinate geometry to five equivalent Ti and five equivalent Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.66–2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5Ge3 by Materials Project

Ti5Ge3 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 Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.60–2.82 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Ti and six equivalent Ge atoms. Both Ti–Ti bond lengths are 2.61 Å. All Ti–Ge bond lengths are 2.69 Å. Ge is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Ge by Materials Project

GeTi3 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 Ge atoms to form a mixture of distorted corner, edge, and face-sharing TiTi4Ge4 tetrahedra. All Ti–Ti bond lengths are 2.75 Å. All Ti–Ge bond lengths are 2.75 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight equivalent Ti and six equivalent Ge atoms. All Ti–Ge bond lengths are 3.18 Å. Ge is bonded in a distorted body-centered cubic geometry to fourteen Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Ge by Materials Project

GeTi2 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 Ge atoms. All Ti–Ti bond lengths are 2.69 Å. All Ti–Ge bond lengths are 2.69 Å. In the second Ti site, Ti is bonded in a distorted q6 geometry to four equivalent Ti and six equivalent Ge atoms. All Ti–Ge bond lengths are 3.10 Å. Ge is bonded in a 4-coordinate geometry to ten Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Ge by Materials Project

GeTi3 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted water-like geometry to two equivalent Ge atoms. There are one shorter (2.62 Å) and one longer (2.73 Å) Ti–Ge bond lengths. In the second Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.60–2.80 Å. In the third Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.62–2.68 Å. Ge is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5Ge4 by Materials Project

Ge4Ti5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six Ge atoms to form distorted TiGe6 octahedra that share corners with four equivalent TiGe6 octahedra, corners with eight equivalent TiGe7 pentagonal bipyramids, and faces with four equivalent TiGe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Ti–Ge bond distances ranging from 2.58–2.74 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.53–2.70 Å. In the third Ti site, Ti is bonded to seven Ge atoms to form distorted TiGe7 pentagonal bipyramids that share corners with four equivalent TiGe6 octahedra, corners with six equivalent TiGe7 pentagonal bipyramids, edges with two equivalent TiGe7 pentagonal bipyramids, faces with two equivalent TiGe6 octahedra, and faces with three equivalent TiGe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–Ge bond distances ranging from 2.66–2.94 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Ti and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Ti and one Ge atom. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗