Materials Data on KTiSi3O11 by Materials Project

Abstract

(KTiSi3O10)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one KTiSi3O10 framework. In the KTiSi3O10 framework, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.77–3.16 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.15 Å. There are three 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 TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Ti and one Si atom. In the third O site, O is bonded in a single-bond geometry to one K atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one Ti, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one K, one Ti, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ti and one Si atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ti, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms.