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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti(FeGe)6 by Materials Project

TiFe6Ge6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ti is bonded to eight Ge atoms to form distorted edge-sharing TiGe8 hexagonal bipyramids. There are two shorter (2.67 Å) and six longer (2.87 Å) Ti–Ge bond lengths. Fe is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.45–2.58 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Fe atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Ti and six equivalent Fe atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Ti, six equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiFe2Ge by Materials Project

Fe2TiGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Ge atoms. All Ti–Fe bond lengths are 2.51 Å. All Ti–Ge bond lengths are 2.89 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Ge atoms. All Fe–Ge bond lengths are 2.51 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiFeGe by Materials Project

TiFeGe crystallizes in the orthorhombic Ima2 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 four Fe and six Ge atoms. There are two shorter (2.78 Å) and two longer (3.06 Å) Ti–Fe bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.59–3.14 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to four Fe and five Ge atoms. There are two shorter (2.76 Å) and two longer (2.80 Å) Ti–Fe bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.59–2.65 Å. In the third Ti site, Ti is bonded in a 11-coordinate geometry to six Fe and five Ge atoms. There are a spread of Ti–Fe bond distances ranging from 2.68–2.81 Å. There are a spread of Ti–Ge bond distances ranging from 2.61–2.83 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to six Ti, two equivalent Fe, and four Ge atoms. Both Fe–Fe bond lengths are 2.75 Å. There are two shorter (2.43 Å) and two longer (2.46 Å) Fe–Ge bond lengths. In the second Fe site, Fe is bonded in a 8-coordinate geometry to four Ti, one Fe, and four Ge atoms. There are two shorter (2.40 Å) and two longer (2.45 Å) Fe–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four Ti and six Fe atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ti and three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiFeGe2 by Materials Project

TiFeGe2 crystallizes in the orthorhombic Pbam 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 eight Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.60–2.88 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 2.63–2.83 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.35–2.53 Å. In the second Fe site, Fe is bonded to six Ge atoms to form distorted edge-sharing FeGe6 cuboctahedra. There are a spread of Fe–Ge bond distances ranging from 2.41–2.50 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ti, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ti, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four Fe atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Ti and four Fe atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Ti, three Fe, and one Ge atom. The Ge–Ge bond length is 2.52 Å.

36 MATERIALS SCIENCE↗