Materials Data on Al6B5O18 by Materials Project

Abstract

Al6B5O18 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Al sites. In the first Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share corners with three AlO5 trigonal bipyramids, a cornercorner with one BO4 trigonal pyramid, an edgeedge with one AlO5 trigonal bipyramid, and an edgeedge with one BO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.78–2.02 Å. In the second Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share corners with three AlO5 trigonal bipyramids, a cornercorner with one BO4 trigonal pyramid, an edgeedge with one AlO5 trigonal bipyramid, and an edgeedge with one BO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.78–2.02 Å. In the third Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share corners with three AlO5 trigonal bipyramids, a cornercorner with one BO4 trigonal pyramid, an edgeedge with one AlO5 trigonal bipyramid, and an edgeedge with one BO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.78–2.03 Å. There are four inequivalent B sites. In the first B site, B is bonded to four O atoms to form distorted BO4 trigonal pyramids that share corners with two equivalent AlO5 trigonal bipyramids and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.36–1.59 Å. In the second B site, B is bonded to four O atoms to form distorted BO4 trigonal pyramids that share corners with two equivalent AlO5 trigonal bipyramids and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.36–1.59 Å. In the third B site, B is bonded to four O atoms to form distorted BO4 trigonal pyramids that share corners with two equivalent AlO5 trigonal bipyramids and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.36–1.59 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.41 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one B atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one B atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one B atom. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a single-bond geometry to one B atom. In the sixth O site, O is bonded in a T-shaped geometry to two equivalent Al and one B atom. In the seventh O site, O is bonded in a T-shaped geometry to two equivalent Al and one B atom. In the eighth O site, O is bonded in a T-shaped geometry to two equivalent Al and one B atom. In the ninth O site, O is bonded in a single-bond geometry to one B atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to two Al and one B atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two Al and one B atom. In the twelfth O site, O is bonded in a distorted T-shaped geometry to two Al and one B atom.