DOI: 10.17188/1704171
title: Materials Data on Al2H30Se3O28 by Materials Project

description: (Al2H28Se3O26)2(H2O)2O2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two water molecules, two water molecules, and one Al2H28Se3O26 framework. In the Al2H28Se3O26 framework, there are two inequivalent Al sites. In the first Al site, Al is bonded in an octahedral geometry to six O atoms. There is two shorter (1.90 Å) and four longer (1.91 Å) Al–O bond length. In the second Al site, Al is bonded in an octahedral geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.88–1.94 Å. There are twenty-eight inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.58 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the ninth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the eleventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the twelfth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the thirteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fourteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fifteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventeenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the eighteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.56 Å) H–O bond length. In the nineteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twentieth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the twenty-first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the twenty-second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the twenty-third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the twenty-fourth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the twenty-fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the twenty-sixth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the twenty-seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-eighth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. There are three inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. In the third Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two H and one Se atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one H and one Se atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three H atoms. In the ninth O site, O is bonded in a single-bond geometry to one Se atom. In the tenth O site, O is bonded in a 3-coordinate geometry to three H atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the twelfth O site, O is bonded in a trigonal planar geometry to two H and one Se atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two H and one Se atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to two H and one Se atom. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to two H and one Se atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one H and one Se atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to two H and one Se atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to two H and one Se atom. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to two H and one Se atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to two H and one Se atom.