Materials Data on K2ZrSi3O11 by Materials Project

Abstract

K2ZrSi3O11 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.70–3.15 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.14 Å. 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 ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one K and two Si atoms. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a water-like geometry to two equivalent K atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Zr, and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom.