Materials Data on Ca(ReO5)2 by Materials Project

Abstract

Ca(ReO5)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.60 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.75 Å. There are four inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.73 Å) and three longer (1.76 Å) Re–O bond length. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.73 Å) and three longer (1.76 Å) Re–O bond length. 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 1.73–1.81 Å. In the fourth Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.81 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Ca and one Re atom. In the second O site, O is bonded in a distorted linear geometry to one Ca and one Re atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and one Re atom. In the fourth O site, O is bonded in a water-like geometry to two Ca atoms. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the eighth O site, O is bonded in a single-bond geometry to one Re atom. In the ninth O site, O is bonded in a single-bond geometry to one Re atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the eleventh O site, O is bonded in a linear geometry to one Ca and one Re atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fourteenth O site, O is bonded in a linear geometry to one Ca and one Re atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the sixteenth O site, O is bonded in a single-bond geometry to 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 bent 150 degrees geometry to one Ca and one Re atom. In the nineteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the twentieth O site, O is bonded in a water-like geometry to two Ca atoms.