Materials Data on Ba20As13 by Materials Project

Abstract

Ba20As13 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are ten inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six As atoms. There are a spread of Ba–As bond distances ranging from 3.27–3.94 Å. In the second Ba site, Ba is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Ba–As bond distances ranging from 3.31–3.70 Å. In the third Ba site, Ba is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Ba–As bond distances ranging from 3.22–3.68 Å. In the fourth Ba site, Ba is bonded to five As atoms to form a mixture of distorted edge and corner-sharing BaAs5 trigonal bipyramids. There are a spread of Ba–As bond distances ranging from 3.31–3.66 Å. In the fifth Ba site, Ba is bonded to five As atoms to form a mixture of distorted edge and corner-sharing BaAs5 square pyramids. There are a spread of Ba–As bond distances ranging from 3.22–3.71 Å. In the sixth Ba site, Ba is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Ba–As bond distances ranging from 3.30–3.66 Å. In the seventh Ba site, Ba is bonded to five As atoms to form a mixture of distorted edge and corner-sharing BaAs5 trigonal bipyramids. There are a spread of Ba–As bond distances ranging from 3.26–3.74 Å. In the eighth Ba site, Ba is bonded in a 6-coordinate geometry to six As atoms. There are a spread of Ba–As bond distances ranging from 3.21–3.86 Å. In the ninth Ba site, Ba is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Ba–As bond distances ranging from 3.30–3.67 Å. In the tenth Ba site, Ba is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Ba–As bond distances ranging from 3.19–3.85 Å. There are seven inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Ba atoms. In the second As site, As is bonded in a 8-coordinate geometry to eight Ba atoms. In the third As site, As is bonded in a 8-coordinate geometry to eight Ba atoms. In the fourth As site, As is bonded in a 8-coordinate geometry to eight Ba atoms. In the fifth As site, As is bonded in a 8-coordinate geometry to eight Ba atoms. In the sixth As site, As is bonded in a 8-coordinate geometry to eight Ba atoms. In the seventh As site, As is bonded in a 8-coordinate geometry to eight Ba atoms.