Materials Data on K3YSi3O10 by Materials Project

Abstract

K3YSi3O10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.68–3.21 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.29 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with six SiO4 tetrahedra. There are four shorter (2.25 Å) and two longer (2.36 Å) Y–O bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–51°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to four K, one Y, and one Si atom. In the second O site, O is bonded in a 1-coordinate geometry to three K, one Y, and one Si atom. In the third O site, O is bonded in a single-bond geometry to four K and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Y, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to two K, one Y, and one Si atom.