Materials Data on Al4H50S7O52 by Materials Project
Al4H50S7O52 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded in an octahedral geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.85–1.95 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one SO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.92 Å. There are twenty-five inequivalent H sites. In the first 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 second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the 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 (1.59 Å) H–O bond length. In the 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 (1.71 Å) H–O bond length. In the sixth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.47 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 1.01 Å. In the eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the tenth 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 eleventh 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 (1.65 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 (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fourteenth 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 fifteenth 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 sixteenth 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 seventeenth 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 eighteenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the nineteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the twentieth 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 twenty-first 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 twenty-second 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 twenty-third 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 (1.63 Å) H–O bond length. In the twenty-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 (1.70 Å) H–O bond length. In the twenty-fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the third S site, S is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.56 Å) and two longer (1.61 Å) S–O bond length. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.51 Å) S–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 trigonal planar geometry to two H and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one H and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two H and one S atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. 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 bent 150 degrees geometry to one Al and one S atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Al and two 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 distorted single-bond geometry to one S atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one S atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two H and one S atom. In the fifteenth O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one H and one S atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two H and one S atom. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one S atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one S atom. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Al and two H atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to two H and one S atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. 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 bent 120 degrees geometry to one H and one S atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to one H and one S atom.