DOI: 10.17188/1666647
title: Materials Data on Al3PH29(SO14)2 by Materials Project

description: Al3PH27S2O27H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one Al3PH27S2O27 framework. In the Al3PH27S2O27 framework, there are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. 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 AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Al–O bond distances ranging from 1.82–1.99 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one PO4 tetrahedra and an edgeedge with one AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.98 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twenty-seven 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 0.98 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.72 Å) H–O bond length. In the 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 (1.66 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.75 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 1.00 Å. In the sixth 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 seventh 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 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 (1.61 Å) H–O bond length. In the ninth 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 tenth 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 eleventh 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 twelfth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the thirteenth 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 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 distorted 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 sixteenth 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 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 linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the nineteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.56 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 0.98 Å. In the twenty-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 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 (1.70 Å) H–O bond length. In the twenty-third H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. In the twenty-fourth 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-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 twenty-sixth 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-seventh H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. There are two 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 1.48–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are twenty-seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Al, one P, and one H atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Al and one H 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 water-like geometry to one Al and two H atoms. 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 non-coplanar geometry to one Al and two H atoms. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Al and two H atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one H 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 distorted water-like geometry to one Al and two H atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one S atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to two H and one S atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one H and one S atom. In the twentieth O site, O is bonded in a single-bond geometry to one S atom. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one H and one S atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to two H and one S atom. In the twenty-third O site, O is bonded in a single-bond geometry to one S atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one H and one S atom. In the twenty-fifth O site, O is bonded in a water-like geometry to two H atoms. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to three H atoms. In the twenty-seventh O site, O is bonded in a distorted water-like geometry to four H atoms.