Materials Data on BaSiO9 by Materials Project

Abstract

BaSiO9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.28 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.23 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.58 Å) and one longer (1.59 Å) Si–O bond length. 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 1.56–1.77 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ba and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Si atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ba, one Si, and one O atom. The O–O bond length is 1.35 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Si and one O atom. The O–O bond length is 1.70 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Si atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Si and one O atom. The O–O bond length is 1.40 Å. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one O atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to two Ba and one O atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Ba and two O atoms. The O–O bond length is 1.30 Å. In the twelfth O site, O is bonded in a linear geometry to two Ba atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one O atom. In the sixteenth O site, O is bonded in a T-shaped geometry to two Ba and one O atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and one O atom.