CaFH is half-Heusler structured and crystallizes in the cubic F-43m space group. Ca(1) is bonded in a body-centered cubic geometry to four equivalent H(1) and four equivalent F(1) atoms. H(1) is bonded to four equivalent Ca(1) atoms to form HCa4 tetrahedra that share corners with four equivalent F(1)Ca4 tetrahedra, corners with twelve equivalent H(1)Ca4 tetrahedra, and edges with six equivalent F(1)Ca4 tetrahedra. F(1) is bonded to four equivalent Ca(1) atoms to form FCa4 tetrahedra that share corners with four equivalent H(1)Ca4 tetrahedra, corners with twelve equivalent F(1)Ca4 tetrahedra, and edges with six equivalent H(1)Ca4 tetrahedra.
CaFH is half-Heusler structured and crystallizes in the cubic F-43m space group. Ca(1) is bonded in a body-centered cubic geometry to four equivalent H(1) and four equivalent F(1) atoms. All Ca(1)-H(1) bond lengths are 2.37 Å. All Ca(1)-F(1) bond lengths are 2.37 Å. H(1) is bonded to four equivalent Ca(1) atoms to form HCa4 tetrahedra that share corners with four equivalent F(1)Ca4 tetrahedra, corners with twelve equivalent H(1)Ca4 tetrahedra, and edges with six equivalent F(1)Ca4 tetrahedra. F(1) is bonded to four equivalent Ca(1) atoms to form FCa4 tetrahedra that share corners with four equivalent H(1)Ca4 tetrahedra, corners with twelve equivalent F(1)Ca4 tetrahedra, and edges with six equivalent H(1)Ca4 tetrahedra.