Materials Data on TiCuGe by Materials Project
TiCuGe crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to six Cu and five Ge atoms. There are a spread of Ti–Cu bond distances ranging from 2.92–3.03 Å. There are a spread of Ti–Ge bond distances ranging from 2.58–2.81 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to six Cu and five Ge atoms. There are four shorter (2.92 Å) and two longer (3.03 Å) Ti–Cu bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.58–2.81 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six Ti, two equivalent Cu, and four Ge atoms to form a mixture of distorted corner, edge, and face-sharing CuTi6Cu2Ge4 cuboctahedra. Both Cu–Cu bond lengths are 2.57 Å. All Cu–Ge bond lengths are 2.49 Å. In the second Cu site, Cu is bonded to six Ti, two equivalent Cu, and four Ge atoms to form a mixture of distorted corner, edge, and face-sharing CuTi6Cu2Ge4 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Cu–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four Cu atoms.