Ca2H3Br crystallizes in the trigonal P-3m1 space group. Ca(1) is bonded in a 10-coordinate geometry to three equivalent H(2), four equivalent H(1), and three equivalent Br(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Ca(1) atoms to form HCa4 trigonal pyramids that share corners with three equivalent H(2)Ca6 octahedra, corners with six equivalent Br(1)Ca6 octahedra, corners with six equivalent H(1)Ca4 trigonal pyramids, edges with three equivalent Br(1)Ca6 octahedra, edges with three equivalent H(1)Ca4 trigonal pyramids, and faces with three equivalent H(2)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 36-46°. In the second H site, H(2) is bonded to six equivalent Ca(1) atoms to form HCa6 octahedra that share corners with twelve equivalent Br(1)Ca6 octahedra, corners with six equivalent H(1)Ca4 trigonal pyramids, edges with six equivalent H(2)Ca6 octahedra, faces with two equivalent Br(1)Ca6 octahedra, and faces with six equivalent H(1)Ca4 trigonal pyramids. The corner-sharing octahedral tilt angles are 49°. Br(1) is bonded to six equivalent Ca(1) atoms to form distorted BrCa6 octahedra that share corners with twelve equivalent H(2)Ca6 octahedra, corners with twelve equivalent H(1)Ca4 trigonal pyramids, edges with six equivalent Br(1)Ca6 octahedra, edges with six equivalent H(1)Ca4 trigonal pyramids, and faces with two equivalent H(2)Ca6 octahedra. The corner-sharing octahedral tilt angles are 49°.
Ca2H3Br crystallizes in the trigonal P-3m1 space group. Ca(1) is bonded in a 10-coordinate geometry to three equivalent H(2), four equivalent H(1), and three equivalent Br(1) atoms. All Ca(1)-H(2) bond lengths are 2.59 Å. There are three shorter (2.27 Å) and one longer (2.30 Å) Ca(1)-H(1) bond length. All Ca(1)-Br(1) bond lengths are 3.12 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Ca(1) atoms to form HCa4 trigonal pyramids that share corners with three equivalent H(2)Ca6 octahedra, corners with six equivalent Br(1)Ca6 octahedra, corners with six equivalent H(1)Ca4 trigonal pyramids, edges with three equivalent Br(1)Ca6 octahedra, edges with three equivalent H(1)Ca4 trigonal pyramids, and faces with three equivalent H(2)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 36-46°. In the second H site, H(2) is bonded to six equivalent Ca(1) atoms to form HCa6 octahedra that share corners with twelve equivalent Br(1)Ca6 octahedra, corners with six equivalent H(1)Ca4 trigonal pyramids, edges with six equivalent H(2)Ca6 octahedra, faces with two equivalent Br(1)Ca6 octahedra, and faces with six equivalent H(1)Ca4 trigonal pyramids. The corner-sharing octahedral tilt angles are 49°. Br(1) is bonded to six equivalent Ca(1) atoms to form distorted BrCa6 octahedra that share corners with twelve equivalent H(2)Ca6 octahedra, corners with twelve equivalent H(1)Ca4 trigonal pyramids, edges with six equivalent Br(1)Ca6 octahedra, edges with six equivalent H(1)Ca4 trigonal pyramids, and faces with two equivalent H(2)Ca6 octahedra. The corner-sharing octahedral tilt angles are 49°.