Materials Data on Bi12Cl5O16 by Materials Project

Abstract

(Bi3O4Cl)8Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two hydrochloric acid molecules and one Bi3O4Cl framework. In the Bi3O4Cl framework, there are six inequivalent Bi+3.08+ sites. In the first Bi+3.08+ site, Bi+3.08+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.61 Å. In the second Bi+3.08+ site, Bi+3.08+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.36 Å. Both Bi–Cl bond lengths are 3.13 Å. In the third Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.72 Å. In the fourth Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.30 Å. Both Bi–Cl bond lengths are 3.32 Å. In the fifth Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.29 Å. Both Bi–Cl bond lengths are 3.34 Å. In the sixth Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.29 Å. Both Bi–Cl bond lengths are 3.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.08+ and one Cl1- atom. The O–Cl bond length is 3.16 Å. In the fourth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Bi+3.08+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi+3.08+ atoms.