Materials Data on Tm3B3O7 by Materials Project

Abstract

Tm3B3O7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded to one B and seven O atoms to form distorted TmBO7 hexagonal bipyramids that share corners with two TmB2O6 hexagonal bipyramids and edges with six equivalent TmBO7 hexagonal bipyramids. The Tm–B bond length is 2.62 Å. There are a spread of Tm–O bond distances ranging from 2.15–2.54 Å. In the second Tm site, Tm is bonded to two B and six O atoms to form a mixture of distorted edge and corner-sharing TmB2O6 hexagonal bipyramids. There are one shorter (2.64 Å) and one longer (2.66 Å) Tm–B bond lengths. There are a spread of Tm–O bond distances ranging from 2.31–2.52 Å. In the third Tm site, Tm is bonded to one B and seven O atoms to form a mixture of distorted edge and corner-sharing TmBO7 hexagonal bipyramids. The Tm–B bond length is 2.64 Å. There are a spread of Tm–O bond distances ranging from 2.15–2.54 Å. There are four inequivalent B sites. In the first B site, B is bonded in a bent 120 degrees geometry to two Tm and two O atoms. There is one shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B site, B is bonded in a bent 120 degrees geometry to two equivalent Tm and two equivalent O atoms. Both B–O bond lengths are 1.40 Å. In the third B site, B is bonded in a bent 120 degrees geometry to two equivalent Tm and two equivalent O atoms. Both B–O bond lengths are 1.39 Å. In the fourth B site, B is bonded in a 2-coordinate geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.34–2.01 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three equivalent Tm and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent Tm and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Tm and one B atom. In the fourth O site, O is bonded in a see-saw-like geometry to two Tm and two equivalent B atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to three equivalent Tm and one B atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three equivalent Tm and one B atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three equivalent Tm and one B atom.