DOE OSTI2020
Ge2MnTi 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 2.64–2.92 Å. In the second Ti site, Ti is bonded to seven Ge atoms to form a mixture of distorted edge and corner-sharing TiGe7 pentagonal bipyramids. There are a spread of Ti–Ge bond distances ranging from 2.68–2.83 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.40–2.56 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.46–2.56 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to six Ti, two equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ti and two equivalent Mn atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four Mn atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Ti and four Mn atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Ti, three Mn, and one Ge atom. The Ge–Ge bond length is 2.60 Å.