Materials Data on Tb5Se2Cl3O10 by Materials Project
Tb5Se2O10Cl3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tb+3.80+ sites. In the first Tb+3.80+ site, Tb+3.80+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Tb–O bond distances ranging from 2.26–2.63 Å. The Tb–Cl bond length is 2.86 Å. In the second Tb+3.80+ site, Tb+3.80+ is bonded in a 5-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Tb–O bond distances ranging from 2.21–2.40 Å. There are one shorter (2.88 Å) and two longer (3.09 Å) Tb–Cl bond lengths. In the third Tb+3.80+ site, Tb+3.80+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.50 Å) Tb–O bond lengths. Se2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.77 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb+3.80+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Tb+3.80+ and one Se2+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Tb+3.80+ and one Se2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Tb+3.80+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Tb+3.80+ atoms.