Materials Data on BaRe2O9 by Materials Project
BaRe2O9 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 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.26 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.27 Å. There are four inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.74–1.78 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. All Re–O bond lengths are 1.75 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.74–1.78 Å. In the fourth Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Ba and one Re atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Re atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one Re atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Re atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Re atom. In the eleventh O site, O is bonded in a single-bond geometry to one Re atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Ba atoms. In the thirteenth O site, O is bonded in a water-like geometry to two Ba atoms. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Re atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom.