Materials Data on BaTlP3O11 by Materials Project

Abstract

BaTlP3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.96 Å. Tl is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Tl–O bond distances ranging from 1.98–2.80 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.67 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Ba and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba, one Tl, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Tl atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Tl and two P atoms. In the tenth O site, O is bonded in a single-bond geometry to one Tl atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms.