DOI: 10.17188/1705647
title: Materials Data on Zn9Si2Te3P4(Pb3O14)3 by Materials Project

description: Zn9Si2P4Te3(Pb3O14)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. 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 two TeO6 octahedra, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Zn–O bond distances ranging from 1.95–2.02 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two TeO6 octahedra, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.95 Å) and two longer (2.01 Å) Zn–O bond length. There are five inequivalent Pb+2.22+ sites. In the first Pb+2.22+ site, Pb+2.22+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.05 Å. In the second Pb+2.22+ site, Pb+2.22+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–3.04 Å. In the third Pb+2.22+ site, Pb+2.22+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.00 Å. In the fourth Pb+2.22+ site, Pb+2.22+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.00 Å. In the fifth Pb+2.22+ site, Pb+2.22+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.98 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZnO4 tetrahedra. All Te–O bond lengths are 1.95 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZnO4 tetrahedra. There is five shorter (1.95 Å) and one longer (1.96 Å) Te–O bond length. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb+2.22+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Pb+2.22+ and one Si4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three Pb+2.22+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb+2.22+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, two Pb+2.22+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb+2.22+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb+2.22+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb+2.22+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two equivalent Pb+2.22+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb+2.22+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb+2.22+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb+2.22+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb+2.22+, and one Te6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb+2.22+, and one Te6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb+2.22+, and one Te6+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb+2.22+, and one Te6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb+2.22+, and one Te6+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb+2.22+, and one Te6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb+2.22+, and one Te6+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb+2.22+, and one Te6+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb+2.22+, and one Te6+ atom.