Materials Data on Cr8Bi4O29 by Materials Project
Cr8Bi4O29 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Cr+5.75+ sites. In the first Cr+5.75+ site, Cr+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.76 Å. In the second Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent BiO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.64–1.78 Å. In the third Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.64–1.74 Å. In the fourth Cr+5.75+ site, Cr+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.75 Å. In the fifth Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.75 Å. In the sixth Cr+5.75+ site, Cr+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.63–1.72 Å. In the seventh Cr+5.75+ site, Cr+5.75+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Cr–O bond distances ranging from 1.67–1.83 Å. In the eighth Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and a cornercorner with one CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.78 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.64 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.59 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.98 Å. In the fourth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with six CrO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.28–2.74 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cr+5.75+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cr+5.75+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.75+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.75+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.75+ atoms. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.75+ atoms. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and two equivalent Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom.