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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaH2F4 by Materials Project

Ca(HF2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. There are four shorter (2.38 Å) and four longer (2.39 Å) Ca–F bond lengths. H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.15 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaHF by Materials Project

CaFH is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to four equivalent H1- and four equivalent F1- atoms. All Ca–H bond lengths are 2.37 Å. All Ca–F bond lengths are 2.37 Å. H1- is bonded to four equivalent Ca2+ atoms to form HCa4 tetrahedra that share corners with four equivalent FCa4 tetrahedra, corners with twelve equivalent HCa4 tetrahedra, and edges with six equivalent FCa4 tetrahedra. F1- is bonded to four equivalent Ca2+ atoms to form FCa4 tetrahedra that share corners with four equivalent HCa4 tetrahedra, corners with twelve equivalent FCa4 tetrahedra, and edges with six equivalent HCa4 tetrahedra.

36 MATERIALS SCIENCE↗