Materials Data on Ca4Al2H22CO20 by Materials Project

Abstract

(CaOH2)3CaAl2CH4O7(H2O2)4(H2O)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two ac1o3uwx molecules, two water molecules, eight water molecules, one CaAl2CH4O7 cluster, and one CaOH2 cluster. In the CaAl2CH4O7 cluster, Ca2+ is bonded in a distorted single-bond geometry to one O2- atom. The Ca–O bond length is 1.77 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.87 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.86 Å) Al–O bond length. C4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.32–2.01 Å. There are four 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 0.87 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.86 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (0.73 Å) and one longer (1.28 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 0.92 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one C4+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and one H1+ atom. In the CaOH2 cluster, Ca2+ is bonded in a 1-coordinate geometry to one O2- atom. The Ca–O bond length is 1.77 Å. There are two 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 distorted single-bond geometry to one O2- atom. The H–O bond length is 1.51 Å. O2- is bonded in a 1-coordinate geometry to one Ca2+ and two H1+ atoms.