Materials Data on BaBiO3 by Materials Project

Abstract

BaBiO3 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 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.06 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.11 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.72 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.63 Å. There are six inequivalent O sites. In the first O site, O is bonded to three Ba and one Bi atom to form distorted OBa3Bi tetrahedra that share corners with two equivalent OBa3Bi tetrahedra, a cornercorner with one OBa2BiO trigonal pyramid, and an edgeedge with one OBa2BiO trigonal pyramid. In the second O site, O is bonded in a 5-coordinate geometry to three Ba, one Bi, and one O atom. The O–O bond length is 1.50 Å. In the third O site, O is bonded in a distorted see-saw-like geometry to two equivalent Ba, one Bi, and one O atom. The O–O bond length is 1.52 Å. In the fourth O site, O is bonded to two Ba, one Bi, and one O atom to form a mixture of distorted edge and corner-sharing OBa2BiO trigonal pyramids. In the fifth O site, O is bonded in a 5-coordinate geometry to three Ba, one Bi, and one O atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ba and two Bi atoms.