Materials Data on Zn2Si3Pb4SO15 by Materials Project

Abstract

Zn2Pb4Si3SO15 crystallizes in the monoclinic P2_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 four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.04 Å. There are four inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.32 Å) and one longer (2.47 Å) Pb–O bond lengths. In the second Pb4+ site, Pb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–2.86 Å. In the third Pb4+ site, Pb4+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.92 Å. In the fourth Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.89 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb4+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Pb4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Pb4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb4+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Pb4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Pb4+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb4+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Pb4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Pb4+ and one S2- atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two Pb4+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one Pb4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb4+ and one Si4+ atom.