Materials Data on Al4Fe2CuP4(H8O13)2 by Materials Project

Abstract

Fe2CuAl4P4(H5O11)2(H2O)2H2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrogen hydrate molecules, two water molecules, and one Fe2CuAl4P4(H5O11)2 cluster. In the Fe2CuAl4P4(H5O11)2 cluster, Fe+2.50+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.47 Å) Fe–O bond length. Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.04 Å) Cu–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.47 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.53–2.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.14–1.99 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.36–1.86 Å. There are five inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.16 Å. In the second H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.15 Å. In the third H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.25 Å. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.32 Å. In the fifth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.25 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu1+, one Al3+, and one H+0.88+ atom. In the second O2- site, O2- is bonded in a water-like 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 Fe+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Fe+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and one H+0.88+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one H+0.88+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, one Al3+, and two H+0.88+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.