Materials Data on CaH6C6(BrO4)2 by Materials Project

Abstract

CaC4H4O7(BrC)2H2O crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight bromomethane molecules, four water molecules, and two CaC4H4O7 clusters. In each CaC4H4O7 cluster, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.66 Å. There are two inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C+1.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C+1.67+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ca2+ atom.