Materials Data on AlCu6H12SClO19 by Materials Project

Abstract

Cu6AlH12SO19Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one SO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with two CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.40 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one SO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with two CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.42 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one SO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with two CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.42 Å. In the fourth Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.88–1.95 Å. The Cu–Cl bond length is 2.69 Å. In the fifth Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.88–1.94 Å. The Cu–Cl bond length is 2.68 Å. In the sixth Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.88–1.95 Å. The Cu–Cl bond length is 2.71 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with three CuO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.93 Å. There are twelve 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 0.98 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the seventh 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 eighth 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 ninth 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 tenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu3+ and one H1+ atom to form a mixture of edge and corner-sharing OCu3H tetrahedra. In the second O2- site, O2- is bonded to three Cu3+ and one H1+ atom to form a mixture of edge and corner-sharing OCu3H tetrahedra. In the third O2- site, O2- is bonded to three Cu3+ and one H1+ atom to form a mixture of edge and corner-sharing OCu3H tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu3+, one Al3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu3+, one Al3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu3+, one Al3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Cu3+, one Al3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu3+, one Al3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu3+, one Al3+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu3+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded to three Cu3+ and one H1+ atom to form a mixture of distorted edge and corner-sharing OCu3H tetrahedra. In the fifteenth O2- site, O2- is bonded to three Cu3+ and one H1+ atom to form a mixture of distorted edge and corner-sharing OCu3H tetrahedra. In the sixteenth O2- site, O2- is bonded to three Cu3+ and one H1+ atom to form a mixture of distorted edge and corner-sharing OCu3H tetrahedra. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. Cl1- is bonded in a 3-coordinate geometry to three Cu3+ atoms.