Materials Data on Tb4BClO7 by Materials Project
Tb4BO7Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Tb–O bond distances ranging from 2.23–2.36 Å. The Tb–Cl bond length is 3.16 Å. In the second Tb3+ site, Tb3+ 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 2.29–2.44 Å. The Tb–Cl bond length is 3.01 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Tb–O bond distances ranging from 2.26–2.81 Å. The Tb–Cl bond length is 3.20 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Tb–O bond distances ranging from 2.22–2.37 Å. There are one shorter (2.96 Å) and one longer (3.20 Å) Tb–Cl bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tb3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Tb3+ and one B3+ atom. In the sixth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. Cl1- is bonded in a 2-coordinate geometry to five Tb3+ atoms.