Materials Data on ZnSiPbO4 by Materials Project

Abstract

ZnPbSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.02 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.80 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.48 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Pb2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+, one Pb2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one Si4+ atom.