Materials Data on Al8P8H34N7O36F5 by Materials Project

Abstract

(NH4)7Al8P8H6O36F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of seven ammonium molecules and one Al8P8H6O36F5 framework. In the Al8P8H6O36F5 framework, there are eight inequivalent Al sites. In the first Al site, Al is bonded to four O and one F atom to form AlO4F trigonal bipyramids that share a cornercorner with one AlO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Al–O bond distances ranging from 1.77–1.89 Å. The Al–F bond length is 1.92 Å. In the second Al site, Al is bonded to five O and one F atom to form AlO5F octahedra that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. The Al–F bond length is 1.87 Å. In the third Al site, Al is bonded to four O and two F atoms to form AlO4F2 octahedra that share corners with four PO4 tetrahedra and a cornercorner with one AlO4F trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.86–1.91 Å. There is one shorter (1.87 Å) and one longer (1.90 Å) Al–F bond length. In the fourth Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Al–O bond distances ranging from 1.80–1.92 Å. In the fifth Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Al–O bond distances ranging from 1.79–1.91 Å. In the sixth Al site, Al is bonded to five O and one F atom to form AlO5F octahedra that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. The Al–F bond length is 1.86 Å. In the seventh Al site, Al is bonded to five O and one F atom to form AlO5F octahedra that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.89–1.95 Å. The Al–F bond length is 1.84 Å. In the eighth Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Al–O bond distances ranging from 1.80–1.94 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO4F2 octahedra and corners with two AlO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 28–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO4F2 octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–50°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–48°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are six 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 1.02 Å. In the second H site, H is bonded in a single-bond geometry to one O and one F atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.64 Å. In the third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.68 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 (1.69 Å) H–O bond length. In the fifth 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 sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are thirty-six 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 linear geometry to one Al and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Al, one P, and one H atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Al and one H atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom. In the seventeenth O site, O is bonded in a linear geometry to one Al and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twentieth O site, O is bonded in a linear geometry to one Al and one P atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the twenty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Al and one H atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Al, one P, and one H atom. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Al, one P, and one H atom. In the twenty-ninth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the thirtieth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Al and one H atom. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the thirty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom. In the thirty-fourth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the thirty-fifth O site, O is bonded in a linear geometry to one Al and one P atom. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. There are five inequivalent F sites. In the first F site, F is bonded in a distorted bent 120 degrees geometry to two Al atoms. In the second F site, F is bonded in a single-bond geometry to one Al atom. In the third F site, F is bonded in a distorted bent 120 degrees geometry to one Al and one H atom. In the fourth F site, F is bonded in a single-bond geometry to one Al atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one Al atom.