ScH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted body-centered cubic geometry to six equivalent H(2) and eight equivalent H(1) atoms. In the second Sc site, Sc(1) is bonded in a distorted body-centered cubic geometry to six equivalent H(2) and eight equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to four Sc(1,1) atoms to form HSc4 tetrahedra that share corners with twelve equivalent H(2)Sc6 octahedra, corners with sixteen equivalent H(1)Sc4 tetrahedra, edges with six equivalent H(1)Sc4 tetrahedra, and faces with four equivalent H(2)Sc6 octahedra. The corner-sharing octahedral tilt angles range from 54-55°. In the second H site, H(2) is bonded to six Sc(1,1) atoms to form HSc6 octahedra that share corners with six equivalent H(2)Sc6 octahedra, corners with twenty-four equivalent H(1)Sc4 tetrahedra, edges with twelve equivalent H(2)Sc6 octahedra, and faces with eight equivalent H(1)Sc4 tetrahedra. The corner-sharing octahedra are not tilted.
ScH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted body-centered cubic geometry to six equivalent H(2) and eight equivalent H(1) atoms. There are four shorter (2.35 Å) and two longer (2.44 Å) Sc(1)-H(2) bond lengths. All Sc(1)-H(1) bond lengths are 2.06 Å. In the second Sc site, Sc(1) is bonded in a distorted body-centered cubic geometry to six equivalent H(2) and eight equivalent H(1) atoms. There are four shorter (2.35 Å) and two longer (2.44 Å) Sc(1)-H(2) bond lengths. All Sc(1)-H(1) bond lengths are 2.06 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded to four Sc(1,1) atoms to form HSc4 tetrahedra that share corners with twelve equivalent H(2)Sc6 octahedra, corners with sixteen equivalent H(1)Sc4 tetrahedra, edges with six equivalent H(1)Sc4 tetrahedra, and faces with four equivalent H(2)Sc6 octahedra. The corner-sharing octahedral tilt angles range from 54-55°. In the second H site, H(2) is bonded to six Sc(1,1) atoms to form HSc6 octahedra that share corners with six equivalent H(2)Sc6 octahedra, corners with twenty-four equivalent H(1)Sc4 tetrahedra, edges with twelve equivalent H(2)Sc6 octahedra, and faces with eight equivalent H(1)Sc4 tetrahedra. The corner-sharing octahedra are not tilted.