Materials Data on Tb3(MnGe)4 by Materials Project

Abstract

Tb3(MnGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to six equivalent Mn and six Ge atoms. There are two shorter (3.05 Å) and four longer (3.10 Å) Tb–Mn bond lengths. There are two shorter (2.98 Å) and four longer (3.03 Å) Tb–Ge bond lengths. In the second Tb site, Tb is bonded to six Ge atoms to form TbGe6 octahedra that share corners with four equivalent MnTb3Ge4 tetrahedra, edges with two equivalent TbGe6 octahedra, and edges with eight equivalent MnTb3Ge4 tetrahedra. There are four shorter (2.97 Å) and two longer (3.04 Å) Tb–Ge bond lengths. Mn is bonded to three equivalent Tb and four Ge atoms to form distorted MnTb3Ge4 tetrahedra that share a cornercorner with one TbGe6 octahedra, corners with five equivalent MnTb3Ge4 tetrahedra, edges with two equivalent TbGe6 octahedra, edges with six equivalent MnTb3Ge4 tetrahedra, and faces with four equivalent MnTb3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–Ge bond distances ranging from 2.54–2.61 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Tb and six equivalent Mn atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Tb, two equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.78 Å.