CaH2 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 11-coordinate geometry to five equivalent H(1) and six equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(2) is bonded to six equivalent Ca(1) atoms to form a mixture of face, corner, and edge-sharing HCa6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the second H site, H(1) is bonded in a 5-coordinate geometry to five equivalent Ca(1) atoms.
CaH2 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 11-coordinate geometry to five equivalent H(1) and six equivalent H(2) atoms. There are a spread of Ca(1)-H(1) bond distances ranging from 2.21-2.74 Å. There are a spread of Ca(1)-H(2) bond distances ranging from 2.55-2.67 Å. There are two inequivalent H sites. In the first H site, H(2) is bonded to six equivalent Ca(1) atoms to form a mixture of face, corner, and edge-sharing HCa6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the second H site, H(1) is bonded in a 5-coordinate geometry to five equivalent Ca(1) atoms.