Ca6Cr2N6H crystallizes in the trigonal R-3 space group. Ca(1) is bonded to five equivalent N(1) and one H(1) atom to form a mixture of distorted corner and edge-sharing CaHN5 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. Cr(1) is bonded in a trigonal non-coplanar geometry to three equivalent N(1) atoms. N(1) is bonded to five equivalent Ca(1) and one Cr(1) atom to form distorted NCa5Cr octahedra that share  a cornercorner with one H(1)Ca6 octahedra, corners with six equivalent N(1)Ca5Cr octahedra, edges with two equivalent H(1)Ca6 octahedra, and edges with eight equivalent N(1)Ca5Cr octahedra. The corner-sharing octahedral tilt angles range from 10-84°. H(1) is bonded to six equivalent Ca(1) atoms to form HCa6 octahedra that share corners with six equivalent N(1)Ca5Cr octahedra and edges with twelve equivalent N(1)Ca5Cr octahedra. The corner-sharing octahedral tilt angles are 11°.
Ca6Cr2N6H crystallizes in the trigonal R-3 space group. Ca(1) is bonded to five equivalent N(1) and one H(1) atom to form a mixture of distorted corner and edge-sharing CaHN5 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. There are a spread of Ca(1)-N(1) bond distances ranging from 2.48-2.54 Å. The Ca(1)-H(1) bond length is 2.66 Å. Cr(1) is bonded in a trigonal non-coplanar geometry to three equivalent N(1) atoms. All Cr(1)-N(1) bond lengths are 1.81 Å. N(1) is bonded to five equivalent Ca(1) and one Cr(1) atom to form distorted NCa5Cr octahedra that share  a cornercorner with one H(1)Ca6 octahedra, corners with six equivalent N(1)Ca5Cr octahedra, edges with two equivalent H(1)Ca6 octahedra, and edges with eight equivalent N(1)Ca5Cr octahedra. The corner-sharing octahedral tilt angles range from 10-84°. H(1) is bonded to six equivalent Ca(1) atoms to form HCa6 octahedra that share corners with six equivalent N(1)Ca5Cr octahedra and edges with twelve equivalent N(1)Ca5Cr octahedra. The corner-sharing octahedral tilt angles are 11°.