Materials Data on K3B3O10 by Materials Project

Abstract

K3B3O10 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.76–3.18 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.72–3.27 Å. In the third K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.75–3.30 Å. There are three inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.45 Å) and one longer (1.47 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.35 Å) and one longer (1.42 Å) B–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one B atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two K and two B atoms. In the third O site, O is bonded in a distorted single-bond geometry to two K and one B atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one K and two B atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to three K and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one B atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three K and one B atom. In the eighth O site, O is bonded in a single-bond geometry to three K and one B atom. In the ninth O site, O is bonded in a 2-coordinate geometry to three K and one O atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three K and one B atom.