Materials Data on BaClO3 by Materials Project

Abstract

BaO3Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to six O and one Cl atom. There are a spread of Ba–O bond distances ranging from 2.64–3.05 Å. The Ba–Cl bond length is 3.38 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to four O and four Cl atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.86 Å. There are a spread of Ba–Cl bond distances ranging from 3.19–3.67 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 1.30 Å. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.38 Å. In the third O site, O is bonded in a distorted water-like geometry to two O atoms. The O–O bond length is 1.42 Å. 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 in a distorted trigonal planar geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.67 Å. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to one Ba and one O atom. In the second Cl site, Cl is bonded to four Ba atoms to form distorted corner-sharing ClBa4 trigonal pyramids.