DOI: 10.17188/1652693
title: Materials Data on Ba2Si(W3O13)4 by Materials Project

description: Ba2Si(W3O13)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.19 Å. There are six inequivalent W sites. In the first W site, W is bonded in a 5-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.72–2.45 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.77–2.37 Å. In the third W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.73–2.41 Å. In the fourth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.78–2.38 Å. In the fifth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.78–2.40 Å. In the sixth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.76–2.38 Å. Si is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the second O site, O is bonded in a distorted single-bond geometry to three W and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fourth O site, O is bonded in a single-bond geometry to one Ba atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.30 Å. In the sixth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the eighth O site, O is bonded in a single-bond geometry to one Ba atom. In the ninth O site, O is bonded in a single-bond geometry to one Ba atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one W atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twelfth O site, O is bonded in a single-bond geometry to one W atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one W atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the eighteenth O site, O is bonded in a distorted single-bond geometry to three W and one Si atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the twentieth O site, O is bonded in a distorted linear geometry to one Ba and one W atom. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-second O site, O is bonded in a single-bond geometry to one W atom. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Ba and one W atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to two W atoms.