Materials Data on K2ZnSi3O8 by Materials Project

Abstract

K2ZnSi3O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.19 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.06 Å. 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 1.94–1.97 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 corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Zn2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms.