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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaH2CClO3 by Materials Project

CaCH2O3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.57 Å. There are one shorter (2.84 Å) and one longer (2.85 Å) Ca–Cl bond lengths. C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaH6C6(ClO4)2 by Materials Project

CaC4H4O7(CCl)2H2O crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight chloromethane 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 2.41–2.57 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 0.99 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ca2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C+1.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C+1.67+ atom.

36 MATERIALS SCIENCE↗