Materials Data on Tm4BClO7 by Materials Project
Tm4BO7Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.32 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Tm–O bond distances ranging from 2.23–2.34 Å. The Tm–Cl bond length is 2.93 Å. In the third Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.23–2.74 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Tm–O bond distances ranging from 2.18–2.32 Å. The Tm–Cl bond length is 2.84 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of distorted edge and corner-sharing OTm4 tetrahedra. In the second O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Tm3+ and one B3+ atom. In the sixth O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of distorted edge and corner-sharing OTm4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra. Cl1- is bonded in a 2-coordinate geometry to two Tm3+ atoms.