Materials Data on KSi5BO13 by Materials Project

Abstract

KBSi5O13 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.82–3.29 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.47 Å) and three longer (1.49 Å) B–O bond length. 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 BO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one B and one Si atom. In the third O site, O is bonded in a water-like geometry to two equivalent K atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one K, one B, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K, one B, and one Si atom.