Materials Data on LuH3 by Materials Project
LuH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu3+ is bonded to twelve H1- atoms to form a mixture of distorted corner, edge, and face-sharing LuH12 cuboctahedra. There are eight shorter (2.18 Å) and four longer (2.37 Å) Lu–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Lu3+ atoms to form a mixture of corner and edge-sharing HLu4 tetrahedra. In the second H1- site, H1- is bonded in a square co-planar geometry to four equivalent Lu3+ atoms.
36 MATERIALS SCIENCE↗