CeH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. Ce(1) is bonded in a distorted body-centered cubic geometry to six equivalent H(1) and eight equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to six equivalent Ce(1) atoms to form HCe6 octahedra that share corners with six equivalent H(1)Ce6 octahedra, corners with twenty-four equivalent H(2)Ce4 tetrahedra, edges with twelve equivalent H(1)Ce6 octahedra, and faces with eight equivalent H(2)Ce4 tetrahedra. The corner-sharing octahedra are not tilted. In the second H site, H(2) is bonded to four equivalent Ce(1) atoms to form HCe4 tetrahedra that share corners with twelve equivalent H(1)Ce6 octahedra, corners with sixteen equivalent H(2)Ce4 tetrahedra, edges with six equivalent H(2)Ce4 tetrahedra, and faces with four equivalent H(1)Ce6 octahedra. The corner-sharing octahedral tilt angles are 55°.
CeH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. Ce(1) is bonded in a distorted body-centered cubic geometry to six equivalent H(1) and eight equivalent H(2) atoms. All Ce(1)-H(1) bond lengths are 2.72 Å. All Ce(1)-H(2) bond lengths are 2.36 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded to six equivalent Ce(1) atoms to form HCe6 octahedra that share corners with six equivalent H(1)Ce6 octahedra, corners with twenty-four equivalent H(2)Ce4 tetrahedra, edges with twelve equivalent H(1)Ce6 octahedra, and faces with eight equivalent H(2)Ce4 tetrahedra. The corner-sharing octahedra are not tilted. In the second H site, H(2) is bonded to four equivalent Ce(1) atoms to form HCe4 tetrahedra that share corners with twelve equivalent H(1)Ce6 octahedra, corners with sixteen equivalent H(2)Ce4 tetrahedra, edges with six equivalent H(2)Ce4 tetrahedra, and faces with four equivalent H(1)Ce6 octahedra. The corner-sharing octahedral tilt angles are 55°.