Materials Data on Nd2Ti2S2O5 by Materials Project
Nd2Ti2S2O5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent O2- atoms. There are four shorter (2.88 Å) and one longer (3.06 Å) Nd–S bond lengths. All Nd–O bond lengths are 2.52 Å. Ti4+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.95 Å. There is one shorter (1.81 Å) and four longer (1.98 Å) Ti–O bond length. S2- is bonded in a 6-coordinate geometry to five equivalent Nd3+ and one Ti4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.