Materials Data on Ba3Bi(ClO)3 by Materials Project

Abstract

Ba3Bi(OCl)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.76 Å. There are a spread of Ba–Cl bond distances ranging from 3.24–3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three O2- and four Cl1- atoms. There are one shorter (2.62 Å) and two longer (2.69 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.14–3.40 Å. Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.10 Å) and two longer (2.12 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OBa3Bi tetrahedra. In the second O2- site, O2- is bonded to three Ba2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OBa3Bi tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.