Materials Data on Al6CuP4(H4O7)4 by Materials Project

Abstract

CuAl6P4(H5O13)2(H2)2H2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen molecules; two water molecules; and one CuAl6P4(H5O13)2 sheet oriented in the (0, 0, 1) direction. In the CuAl6P4(H5O13)2 sheet, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.04 Å) Cu–O bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with two PO4 tetrahedra, and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.78–2.41 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO5 tetrahedra and corners with two PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the third Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO5 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.81–2.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO5 tetrahedra and corners with two equivalent AlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO5 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+, one Al3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Al3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Al3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Al3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom.