Materials Data on BaBi4O7 by Materials Project

Abstract

BaBi4O7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.53–3.26 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.02–2.32 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.81 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.33 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.34 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms.