Materials Data on BaClO3 by Materials Project

Abstract

BaO3Cl crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one BaO3Cl sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.97 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.97 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.32 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. In the fifth O site, O is bonded to four equivalent Ba and one Cl atom to form a mixture of distorted edge and corner-sharing OBa4Cl trigonal bipyramids. The O–Cl bond length is 1.72 Å. In the sixth O site, O is bonded to four equivalent Ba and one Cl atom to form a mixture of distorted edge and corner-sharing OBa4Cl trigonal bipyramids. The O–Cl bond length is 1.72 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom.