Materials Data on BaSiO4 by Materials Project

Abstract

BaSiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.00 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.16 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ba and one Si atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one Si atom. In the third O site, O is bonded in a distorted single-bond geometry to two Ba and one Si atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ba and one Si atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Ba and one Si atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one Si atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one Si atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ba and one Si atom.