Materials Data on Al6CuP4(H4O7)4 by Materials Project

Abstract

CuAl6P4(H4O7)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent AlO6 octahedra and edges with four AlO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cu–O bond distances ranging from 1.92–2.49 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Al–O bond distances ranging from 1.83–2.02 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Al–O bond distances ranging from 1.81–2.07 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two AlO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Al–O bond distances ranging from 1.90–2.06 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 four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. 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. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh 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 eighth 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 fourteen 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 distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+, one Al3+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two Al3+, and one H1+ 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 bent 150 degrees geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two Al3+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one P5+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom.