Materials Data on Ti4Ni4Ge7 by Materials Project

Abstract

Ti4Ni4Ge7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to seven Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.57–3.01 Å. In the second 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 2.61–2.82 Å. Ni is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.42–2.50 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to one Ti, four equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to eight Ti and two equivalent Ge atoms. There are one shorter (2.55 Å) and one longer (2.57 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four equivalent Ni atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four Ti and four equivalent Ni atoms.