Materials Data on La3Zn3Ge2SbO14 by Materials Project

Abstract

La3SbZn3Ge2O14 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.08 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.95 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (2.04 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with two equivalent SbO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There is two shorter (1.94 Å) and two longer (2.03 Å) Zn–O bond length. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one ZnO4 trigonal pyramid. There is one shorter (1.76 Å) and three longer (1.78 Å) Ge–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent ZnO4 trigonal pyramids. All Sb–O bond lengths are 2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two La3+, one Zn2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Zn2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+, one Zn2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Zn2+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Zn2+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+, one Zn2+, and one Ge4+ atom.