Materials Data on KCr3BiO12 by Materials Project

Abstract

KCr3BiO12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.29 Å. There are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.61–1.71 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.79 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.61–1.78 Å. Bi5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.60 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Bi5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cr6+, and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Cr6+, and one Bi5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Bi5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Cr6+, and one Bi5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Cr6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Cr6+ atom.