Materials Data on Er4Zn5Ge6 by Materials Project

Abstract

Er4Zn5Ge6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to three Zn and seven Ge atoms. There are one shorter (3.16 Å) and two longer (3.27 Å) Er–Zn bond lengths. There are a spread of Er–Ge bond distances ranging from 3.02–3.17 Å. In the second Er site, Er is bonded to six Ge atoms to form distorted ErGe6 octahedra that share a cornercorner with one ErGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four ErGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Er–Ge bond distances ranging from 2.88–2.94 Å. In the third Er site, Er is bonded to six Ge atoms to form distorted ErGe6 octahedra that share a cornercorner with one ErGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four ErGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Er–Ge bond distances ranging from 2.93–3.02 Å. In the fourth Er site, Er is bonded in a 11-coordinate geometry to five Zn and six Ge atoms. There are a spread of Er–Zn bond distances ranging from 3.04–3.12 Å. There are a spread of Er–Ge bond distances ranging from 3.02–3.12 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Er and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.75 Å. In the second Zn site, Zn is bonded to four Ge atoms to form distorted ZnGe4 tetrahedra that share corners with two ErGe6 octahedra, corners with two equivalent ZnGe4 tetrahedra, and edges with four ErGe6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Zn–Ge bond distances ranging from 2.55–2.66 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Er and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.74 Å. In the fourth Zn site, Zn is bonded in a 4-coordinate geometry to two Er and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.54–2.64 Å. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Er and four Ge atoms. There are two shorter (2.51 Å) and two longer (2.60 Å) Zn–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded to three Er and four Zn atoms to form distorted edge-sharing GeEr3Zn4 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Er, one Zn, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded to three Er and four Zn atoms to form distorted edge-sharing GeEr3Zn4 pentagonal bipyramids. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two Zn, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Er and five Zn atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Er and four Zn atoms.