Materials Data on Ca2AlH10ClO8 by Materials Project

Abstract

(Ca2Al(H3O4)2)2(H2)4Cl2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrochloric acid molecules; eight hydrogen molecules; and two Ca2Al(H3O4)2 sheets oriented in the (1, 0, 0) direction. In each Ca2Al(H3O4)2 sheet, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.80 Å. Al3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.73 Å) and two longer (1.91 Å) Al–O bond length. There are three 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 1.00 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 one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Al3+, and one O2- atom. The O–O bond length is 1.51 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ca2+, one H1+, and one O2- atom.