Materials Data on TlB5O12 by Materials Project

Abstract

(TlB5O11)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four water molecules and two TlB5O11 ribbons oriented in the (1, 0, 0) direction. In each TlB5O11 ribbon, Tl is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Tl–O bond distances ranging from 2.09–2.41 Å. There are five inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a single-bond geometry to one Tl atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a single-bond geometry to one B atom. In the seventh O site, O is bonded in a water-like geometry to one Tl and one B atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Tl and one B atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a water-like geometry to one Tl and one B atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms.