Materials Data on Al12Ge(Se2O35)2 by Materials Project

Abstract

Al12GeO36(SeO4)2(SeO3)2(O2)10 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of eight oxygen molecules, six trioxidane molecules, six water molecules, two Al12GeO36 clusters, four SeO3 clusters, and four SeO4 clusters. In each Al12GeO36 cluster, there are six inequivalent Al sites. In the first Al site, Al is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.77–1.85 Å. In the second Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.81–2.41 Å. In the third Al site, Al is bonded to five O atoms to form distorted AlO5 trigonal bipyramids that share a cornercorner with one AlO5 trigonal bipyramid and an edgeedge with one AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–1.89 Å. In the fourth Al site, Al is bonded to five O atoms to form distorted AlO5 trigonal bipyramids that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, and an edgeedge with one AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.79–1.97 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one GeO4 tetrahedra, an edgeedge with one AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one GeO4 tetrahedra, an edgeedge with one AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.83–2.00 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four AlO6 octahedra and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.75 Å) and two longer (1.81 Å) Ge–O bond length. There are eighteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the second O site, O is bonded in a water-like geometry to two Al atoms. In the third O site, O is bonded in a single-bond geometry to one Al atom. In the fourth O site, O is bonded in a water-like geometry to two Al atoms. In the fifth O site, O is bonded in a water-like geometry to two Al atoms. In the sixth O site, O is bonded in a water-like geometry to two Al atoms. In the seventh O site, O is bonded in a water-like geometry to two Al atoms. In the eighth O site, O is bonded in a trigonal planar geometry to two Al and one Ge atom. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Al and one Ge atom. In the tenth O site, O is bonded in a single-bond geometry to one Al atom. In the eleventh O site, O is bonded in a single-bond geometry to one Al atom. In the twelfth O site, O is bonded in a single-bond geometry to one Al atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Al atom. In the fourteenth O site, O is bonded in an L-shaped geometry to two equivalent Al atoms. In the fifteenth O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the sixteenth O site, O is bonded in a water-like geometry to two Al atoms. In the seventeenth O site, O is bonded in a water-like geometry to two Al atoms. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In each SeO3 cluster, Se is bonded in a trigonal planar geometry to three O atoms. All Se–O bond lengths are 1.63 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In each SeO4 cluster, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.75 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Se atom.