Materials Data on TiFeGe by Materials Project

Abstract

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.